4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile

C33H31N3O — CID 69378274

IUPAC4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O/c34-24-30-25-35(33(28-17-9-3-10-18-28)29-19-11-4-12-20-29)21-22-36(30)32(37)23-31(26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,30-31,33H,21-23,25H2
InChIKeyRWYCXRYGSROTAK-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.03
Rot. Bonds7

About 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile

4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile (PubChem CID 69378274) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
PubChem CID69378274
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC Name4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile
SMILESN#CC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31N3O/c34-24-30-25-35(33(28-17-9-3-10-18-28)29-19-11-4-12-20-29)21-22-36(30)32(37)23-31(26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,30-31,33H,21-23,25H2
InChIKeyRWYCXRYGSROTAK-UHFFFAOYSA-N
XLogP6.03
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxamide
CID 69379666
[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
CID 69379801
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
ethyl 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carboxylate
CID 10324784
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
4-methyl-1-(2-phenylpropanoyl)piperazine-2-carbonitrile
CID 91649815
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
(2S,5R)-1-benzhydrylpyrrolidine-2,5-dicarbonitrile
CID 11500212
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile?
The IUPAC name of 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile (CID 69378274) is 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile.
What is the SMILES notation for 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile?
The canonical SMILES for 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile is N#CC1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile?
The InChIKey is RWYCXRYGSROTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O/c34-24-30-25-35(33(28-17-9-3-10-18-28)29-19-11-4-12-20-29)21-22-36(30)32(37)23-31(26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,30-31,33H,21-23,25H2.
What are the key properties of 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile?
4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile has a molecular weight of 485.63 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazine-2-carbonitrile is sourced from PubChem (CID 69378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).