CID 45008353
PubChem CID
45008353
Structure
Molecular Formula
Status
Non-live
Molecular Weight
489.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[4-methyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
InChI=1S/C23H22F3N5O2S/c1-14-10-15-6-3-4-9-18(15)31(14)21(33)13-34-22-29-28-19(30(22)2)12-20(32)27-17-8-5-7-16(11-17)23(24,25)26/h3-9,11,14H,10,12-13H2,1-2H3,(H,27,32)
JPYLWJJGZSZDEV-UHFFFAOYSA-N
CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(N3C)CC(=O)NC4=CC=CC(=C4)C(F)(F)F
C23H22F3N5O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
489.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
489.14463062 g/mol
Property Name
Monoisotopic Mass
Property Value
489.14463062 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
742
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS