2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile

C31H30N4O — CID 42748975

IUPAC2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
SMILESCc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C31H30N4O/c1-23-10-9-15-28(24(23)2)35-17-16-27(22-32)30(35)31(36)34-20-18-33(19-21-34)29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,29H,18-21H2,1-2H3
InChIKeyHCVVBKXISQPDQA-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.51
Rot. Bonds5

About 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile

2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile (PubChem CID 42748975) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
PubChem CID42748975
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile
SMILESCc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C31H30N4O/c1-23-10-9-15-28(24(23)2)35-17-16-27(22-32)30(35)31(36)34-20-18-33(19-21-34)29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,29H,18-21H2,1-2H3
InChIKeyHCVVBKXISQPDQA-UHFFFAOYSA-N
XLogP5.51
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzhydrylpiperazine-1-carbonyl)-1-(4-methoxyphenyl)pyrrole-3-carbonitrile
CID 42748829
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946
1-(4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748339
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
1-(3-chloro-4-fluorophenyl)-2-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 42748843
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile (CID 42748975) is 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile is Cc1cccc(-n2ccc(C#N)c2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C.
What is the InChIKey of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile?
The InChIKey is HCVVBKXISQPDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O/c1-23-10-9-15-28(24(23)2)35-17-16-27(22-32)30(35)31(36)34-20-18-33(19-21-34)29(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,29H,18-21H2,1-2H3.
What are the key properties of 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile?
2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile has a molecular weight of 474.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 42748975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).