2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

C30H27ClF3N3O2 — CID 143704233

IUPAC2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C(=O)CCCC(=O)c3ccccc3)C2)cc1Cl
InChIInChI=1S/C30H27ClF3N3O2/c31-27-17-24(14-13-22(27)18-35)37(19-23-9-4-5-10-26(23)30(32,33)34)25-15-16-36(20-25)29(39)12-6-11-28(38)21-7-2-1-3-8-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16,19-20H2/t25-/m0/s1
InChIKeyDOLQUUFLXZVPIU-VWLOTQADSA-N
MW554.01 g/mol
LogP6.89
Rot. Bonds9

About 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (PubChem CID 143704233) has the molecular formula C30H27ClF3N3O2 and a molecular weight of 554.01 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
PubChem CID143704233
Molecular FormulaC30H27ClF3N3O2
Molecular Weight554.01 g/mol
Exact Mass553.17
IUPAC Name2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C(=O)CCCC(=O)c3ccccc3)C2)cc1Cl
InChIInChI=1S/C30H27ClF3N3O2/c31-27-17-24(14-13-22(27)18-35)37(19-23-9-4-5-10-26(23)30(32,33)34)25-15-16-36(20-25)29(39)12-6-11-28(38)21-7-2-1-3-8-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16,19-20H2/t25-/m0/s1
InChIKeyDOLQUUFLXZVPIU-VWLOTQADSA-N
XLogP6.89
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
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-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile (CID 143704233) is 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C(=O)CCCC(=O)c3ccccc3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
The InChIKey is DOLQUUFLXZVPIU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27ClF3N3O2/c31-27-17-24(14-13-22(27)18-35)37(19-23-9-4-5-10-26(23)30(32,33)34)25-15-16-36(20-25)29(39)12-6-11-28(38)21-7-2-1-3-8-21/h1-5,7-10,13-14,17,25H,6,11-12,15-16,19-20H2/t25-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile has a molecular weight of 554.01 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile is sourced from PubChem (CID 143704233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).