1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide

C32H40N4O4 — CID 44825537

IUPAC1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Cc1ccc(NC(=O)C2CCCN(C(=O)C3CCCCC3)C2)cc1)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C32H40N4O4/c37-29(33-28-12-6-10-25(21-28)32(40)35-17-4-5-18-35)20-23-13-15-27(16-14-23)34-30(38)26-11-7-19-36(22-26)31(39)24-8-2-1-3-9-24/h6,10,12-16,21,24,26H,1-5,7-9,11,17-20,22H2,(H,33,37)(H,34,38)
InChIKeyKZVIQZKLCOSRNN-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.86
Rot. Bonds7

About 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide

1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide (PubChem CID 44825537) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide
PubChem CID44825537
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Cc1ccc(NC(=O)C2CCCN(C(=O)C3CCCCC3)C2)cc1)Nc1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C32H40N4O4/c37-29(33-28-12-6-10-25(21-28)32(40)35-17-4-5-18-35)20-23-13-15-27(16-14-23)34-30(38)26-11-7-19-36(22-26)31(39)24-8-2-1-3-9-24/h6,10,12-16,21,24,26H,1-5,7-9,11,17-20,22H2,(H,33,37)(H,34,38)
InChIKeyKZVIQZKLCOSRNN-UHFFFAOYSA-N
XLogP4.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide (CID 44825537) is 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide is O=C(Cc1ccc(NC(=O)C2CCCN(C(=O)C3CCCCC3)C2)cc1)Nc1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide?
The InChIKey is KZVIQZKLCOSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c37-29(33-28-12-6-10-25(21-28)32(40)35-17-4-5-18-35)20-23-13-15-27(16-14-23)34-30(38)26-11-7-19-36(22-26)31(39)24-8-2-1-3-9-24/h6,10,12-16,21,24,26H,1-5,7-9,11,17-20,22H2,(H,33,37)(H,34,38).
What are the key properties of 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide?
1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-N-[4-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 44825537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).