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

C37H44N4O4 — CID 44825733

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

N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 44825733) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
• PubChem CID: 44825733
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
• SMILES: CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)cc2)c1)C1CCCCC1
• InChI: InChI=1S/C37H44N4O4/c1-40(33-13-6-3-7-14-33)37(45)30-11-8-12-32(26-30)38-34(42)25-28-15-18-31(19-16-28)39-36(44)29-21-23-41(24-22-29)35(43)20-17-27-9-4-2-5-10-27/h2,4-5,8-12,15-16,18-19,26,29,33H,3,6-7,13-14,17,20-25H2,1H3,(H,38,42)(H,39,44)
• InChIKey: OAIVMHWPNQJBGX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 44825733) is N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)CCc4ccccc4)CC3)cc2)c1)C1CCCCC1.

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

The InChIKey is OAIVMHWPNQJBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-40(33-13-6-3-7-14-33)37(45)30-11-8-12-32(26-30)38-34(42)25-28-15-18-31(19-16-28)39-36(44)29-21-23-41(24-22-29)35(43)20-17-27-9-4-2-5-10-27/h2,4-5,8-12,15-16,18-19,26,29,33H,3,6-7,13-14,17,20-25H2,1H3,(H,38,42)(H,39,44).

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

N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-[cyclohexyl(methyl)carbamoyl]anilino]-2-oxoethyl]phenyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 44825733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).