2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile

C31H32F3N5O — CID 25119967

IUPAC2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3C(F)(F)F)CN2Cc2ccccc2)CC1
InChIInChI=1S/C31H32F3N5O/c32-31(33,34)27-12-6-4-11-25(27)20-36-26-18-29(39(22-26)21-23-8-2-1-3-9-23)30(40)38-16-14-37(15-17-38)28-13-7-5-10-24(28)19-35/h1-13,26,29,36H,14-18,20-22H2/t26-,29-/m0/s1
InChIKeyILJPQRARAZFUFC-WNJJXGMVSA-N
MW547.63 g/mol
LogP4.66
Rot. Bonds7

About 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 25119967) has the molecular formula C31H32F3N5O and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID25119967
Molecular FormulaC31H32F3N5O
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Name2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3C(F)(F)F)CN2Cc2ccccc2)CC1
InChIInChI=1S/C31H32F3N5O/c32-31(33,34)27-12-6-4-11-25(27)20-36-26-18-29(39(22-26)21-23-8-2-1-3-9-23)30(40)38-16-14-37(15-17-38)28-13-7-5-10-24(28)19-35/h1-13,26,29,36H,14-18,20-22H2/t26-,29-/m0/s1
InChIKeyILJPQRARAZFUFC-WNJJXGMVSA-N
XLogP4.66
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 25121361
[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700
2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91215196
2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 68721749
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
CID 67548140
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile (CID 25119967) is 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3C(F)(F)F)CN2Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is ILJPQRARAZFUFC-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H32F3N5O/c32-31(33,34)27-12-6-4-11-25(27)20-36-26-18-29(39(22-26)21-23-8-2-1-3-9-23)30(40)38-16-14-37(15-17-38)28-13-7-5-10-24(28)19-35/h1-13,26,29,36H,14-18,20-22H2/t26-,29-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 547.63 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 25119967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).