Netupitant dihydrochloride
PubChem CID
118483283
Structure
Molecular Formula
Synonyms
- 290296-54-7
- Netupitant dihydrochloride
- OA7JCO20ZP
- Netupitant hydrochloride [MI]
- UNII-OA7JCO20ZP
Molecular Weight
651.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2016-02-23
- Modify:2025-01-11
Chemical Structure Depiction
3D Conformer of Parent
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C30H32F6N4O.2ClH/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36;;/h6-9,14-18H,10-13H2,1-5H3;2*1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GJGWXFKSUTYHCU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H34Cl2F6N4O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
290296-54-7
- 2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)propanamide
- 2-(3,5-bis(trifluoromethyl)phenyl)-N-methyl-N-(4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl)-2-methylpropanamide
- benzeneacetamide, N, alpha, alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-
- benzeneacetamide, N, alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-, hydrochloride (1:2)
- netupitant
- netupitant dihydrochloride
- netupitant hydrochloride
- RO 67-3189 000
- RO 673189000
- RO-67-3189
- RO-67-3189 000
- RO-673189000
- 290296-54-7
- Netupitant dihydrochloride
- OA7JCO20ZP
- Netupitant hydrochloride [MI]
- UNII-OA7JCO20ZP
- Benzeneacetamide, N,alpha,alpha-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-, hydrochloride (1:2)
- 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide;dihydrochloride
- Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-, dihydrochloride
- Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-, hydrochloride (1:2)
- BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETHYL-N-(4-(2-METHYLPHENYL)-6-(4-METHYL-1-PIPERAZINYL)-3-PYRIDINYL)-3,5-BIS(TRIFLUOROMETHYL)-, DIHYDROCHLORIDE
- BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETHYL-N-(4-(2-METHYLPHENYL)-6-(4-METHYL-1-PIPERAZINYL)-3-PYRIDINYL)-3,5-BIS(TRIFLUOROMETHYL)-, HYDROCHLORIDE (1:2)
- BenzeneacetaMide, N,alpha,alpha-triMethyl-N-[4-(2-Methylphenyl)-6-(4-Methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoroMethyl)-, hydrochloride (1
- netupitant hydrochloride
- SCHEMBL17222804
- 2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide dihydrochloride
- benzeneacetamide, N, alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl)-3,5-bis(trifluoromethyl)-, hydrochloride (1:2)
- Benzeneacetamide, N,,-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-, hydrochloride (1:2)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
651.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
650.2013861 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
650.2013861 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
39.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
43
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
865
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GJGWXFKSUTYHCU-UHFFFAOYSA-N
- ChemIDplusNetupitant dihydrochloridehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0290296547ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingNETUPITANT DIHYDROCHLORIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/OA7JCO20ZP
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394400509https://pubchem.ncbi.nlm.nih.gov/substance/394400509
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