[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone

C33H35N3O3 — CID 23738792

IUPAC[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3
InChIKeyCTAVITHMRDWXMI-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.37
Rot. Bonds6

About [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone

[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 23738792) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID23738792
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1
InChIInChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3
InChIKeyCTAVITHMRDWXMI-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23798025
1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 23848217
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
CID 23883202
(4-phenylcyclohexyl)-piperazin-1-ylmethanone
CID 119401928
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23769151
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 23851440
1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
CID 23857525
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 23735593

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone (CID 23738792) is [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone is Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccccc3)C(C(=O)N3CCNCC3)N2C(=O)C2CC2)cc1.
What is the InChIKey of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is CTAVITHMRDWXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-22-12-14-24(15-13-22)29-28(31(37)25-10-6-3-7-11-25)27(23-8-4-2-5-9-23)30(36(29)32(38)26-16-17-26)33(39)35-20-18-34-19-21-35/h2-15,26-30,34H,16-21H2,1H3.
What are the key properties of [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone?
[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 521.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 23738792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).