1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

C36H42N4O4 — CID 44825536

About 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide (PubChem CID 44825536) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 44825536
• Molecular Formula: C36H42N4O4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.32
• IUPAC Name: 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
• SMILES: CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)cc1
• InChI: InChI=1S/C36H42N4O4/c1-39(22-19-26-7-3-2-4-8-26)35(43)30-13-17-31(18-14-30)37-33(41)25-27-11-15-32(16-12-27)38-34(42)28-20-23-40(24-21-28)36(44)29-9-5-6-10-29/h2-4,7-8,11-18,28-29H,5-6,9-10,19-25H2,1H3,(H,37,41)(H,38,42)
• InChIKey: BRGBOWSGAPUBAY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide (CID 44825536) is 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide is CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)cc1.

What is the InChIKey of 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The InChIKey is BRGBOWSGAPUBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-39(22-19-26-7-3-2-4-8-26)35(43)30-13-17-31(18-14-30)37-33(41)25-27-11-15-32(16-12-27)38-34(42)28-20-23-40(24-21-28)36(44)29-9-5-6-10-29/h2-4,7-8,11-18,28-29H,5-6,9-10,19-25H2,1H3,(H,37,41)(H,38,42).

What are the key properties of 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 594.76 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopentanecarbonyl)-N-[4-[2-[4-[methyl(2-phenylethyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 44825536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).