3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid

C27H23ClF3N3O2 — CID 59454865

IUPAC3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(Cc3cccc(C(=O)O)c3)C2)cc1Cl
InChIInChI=1S/C27H23ClF3N3O2/c28-25-13-22(9-8-20(25)14-32)34(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-33(17-23)15-18-4-3-6-19(12-18)26(35)36/h1-9,12-13,23H,10-11,15-17H2,(H,35,36)/t23-/m0/s1
InChIKeySBRWDUOIHVMXTC-QHCPKHFHSA-N
MW513.95 g/mol
LogP6.21
Rot. Bonds7

About 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid

3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 59454865) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID59454865
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(Cc3cccc(C(=O)O)c3)C2)cc1Cl
InChIInChI=1S/C27H23ClF3N3O2/c28-25-13-22(9-8-20(25)14-32)34(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-33(17-23)15-18-4-3-6-19(12-18)26(35)36/h1-9,12-13,23H,10-11,15-17H2,(H,35,36)/t23-/m0/s1
InChIKeySBRWDUOIHVMXTC-QHCPKHFHSA-N
XLogP6.21
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704233
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
CID 46224623
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid
CID 59454688
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 86644667
(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 59454684
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
CID 59454811
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 59454637

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid (CID 59454865) is 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid is N#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(Cc3cccc(C(=O)O)c3)C2)cc1Cl.
What is the InChIKey of 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is SBRWDUOIHVMXTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c28-25-13-22(9-8-20(25)14-32)34(16-21-5-1-2-7-24(21)27(29,30)31)23-10-11-33(17-23)15-18-4-3-6-19(12-18)26(35)36/h1-9,12-13,23H,10-11,15-17H2,(H,35,36)/t23-/m0/s1.
What are the key properties of 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid?
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 513.95 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59454865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).