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

C30H32ClN5O — CID 67547258

IUPAC2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2Cc2ccccc2)CC1
InChIInChI=1S/C30H32ClN5O/c31-27-12-6-4-11-25(27)20-33-26-18-29(36(22-26)21-23-8-2-1-3-9-23)30(37)35-16-14-34(15-17-35)28-13-7-5-10-24(28)19-32/h1-13,26,29,33H,14-18,20-22H2/t26-,29-/m0/s1
InChIKeyQLTNPOARUGLUAK-WNJJXGMVSA-N
MW514.07 g/mol
LogP4.29
Rot. Bonds7

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

2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 67547258) has the molecular formula C30H32ClN5O and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID67547258
Molecular FormulaC30H32ClN5O
Molecular Weight514.07 g/mol
Exact Mass513.23
IUPAC Name2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2Cc2ccccc2)CC1
InChIInChI=1S/C30H32ClN5O/c31-27-12-6-4-11-25(27)20-33-26-18-29(36(22-26)21-23-8-2-1-3-9-23)30(37)35-16-14-34(15-17-35)28-13-7-5-10-24(28)19-32/h1-13,26,29,33H,14-18,20-22H2/t26-,29-/m0/s1
InChIKeyQLTNPOARUGLUAK-WNJJXGMVSA-N
XLogP4.29
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
2-[4-[(2S,4S)-1-benzyl-4-(methylamino)pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91215196
[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamic acid
CID 141221700
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
N-[1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 68721749
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 25121361
N-[(3S,5S)-1-benzyl-5-[4-(2-cyanophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-3,4,5-trimethoxybenzamide
CID 67548140
2-[4-[(2S,4S)-1-benzyl-4-[benzyl(methyl)amino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile;ethane
CID 91307086
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 141221708
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile (CID 67547258) is 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H](NCc3ccccc3Cl)CN2Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is QLTNPOARUGLUAK-WNJJXGMVSA-N. The full InChI is InChI=1S/C30H32ClN5O/c31-27-12-6-4-11-25(27)20-33-26-18-29(36(22-26)21-23-8-2-1-3-9-23)30(37)35-16-14-34(15-17-35)28-13-7-5-10-24(28)19-32/h1-13,26,29,33H,14-18,20-22H2/t26-,29-/m0/s1.
What are the key properties of 2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 514.07 g/mol, XLogP of 4.29, 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-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 67547258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).