CID 45338291
PubChem CID
45338291
Structure
Molecular Formula
Status
Non-live
Molecular Weight
409.4 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
4-phenyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-4-carboxylic acid
InChI=1S/C20H18F3NO3S/c21-20(22,23)28-16-8-6-14(7-9-16)17(25)24-12-10-19(11-13-24,18(26)27)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,26,27)
YLIFRWQSEUIDBD-UHFFFAOYSA-N
C1CN(CCC1(C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)SC(F)(F)F
C20H18F3NO3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
409.4 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
409.09594910 g/mol
Property Name
Monoisotopic Mass
Property Value
409.09594910 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
562
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
0
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
Old substance
CONTENTS