1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

C33H42N4O4 — CID 44825530

About 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide

1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide (PubChem CID 44825530) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 44825530
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide
• SMILES: CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)c1)C1CCCC1
• InChI: InChI=1S/C33H42N4O4/c1-36(29-11-4-5-12-29)32(40)26-9-6-10-28(22-26)34-30(38)21-23-13-15-27(16-14-23)35-31(39)24-17-19-37(20-18-24)33(41)25-7-2-3-8-25/h6,9-10,13-16,22,24-25,29H,2-5,7-8,11-12,17-21H2,1H3,(H,34,38)(H,35,39)
• InChIKey: BHNJIHXPPBIHOQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide (CID 44825530) is 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide is CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)c1)C1CCCC1.

What is the InChIKey of 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

The InChIKey is BHNJIHXPPBIHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-36(29-11-4-5-12-29)32(40)26-9-6-10-28(22-26)34-30(38)21-23-13-15-27(16-14-23)35-31(39)24-17-19-37(20-18-24)33(41)25-7-2-3-8-25/h6,9-10,13-16,22,24-25,29H,2-5,7-8,11-12,17-21H2,1H3,(H,34,38)(H,35,39).

What are the key properties of 1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide?

1-(cyclopentanecarbonyl)-N-[4-[2-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 558.72 g/mol, XLogP of 5.25, 8 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-[3-[cyclopentyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 44825530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).