N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide

C30H37ClN2O4 — CID 158144142

About N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide (PubChem CID 158144142) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide
• PubChem CID: 158144142
• Molecular Formula: C30H37ClN2O4
• Molecular Weight: 525.09 g/mol
• Exact Mass: 524.24
• IUPAC Name: N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide
• SMILES: CCC(=O)c1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)c1
• InChI: InChI=1S/C30H37ClN2O4/c1-4-26(34)20-8-7-9-21(18-20)27(35)32-25-11-6-5-10-24(25)28(36)33-17-16-30(37,29(2,3)19-33)22-12-14-23(31)15-13-22/h7-9,12-15,18,24-25,37H,4-6,10-11,16-17,19H2,1-3H3,(H,32,35)/t24-,25+,30-/m0/s1
• InChIKey: TYUQLRRLVPJRFR-FVXXUCQHSA-N
• XLogP: 5.37
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.09
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide?

The IUPAC name of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide (CID 158144142) is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide.

What is the SMILES notation for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide?

The canonical SMILES for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide is CCC(=O)c1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)c1.

What is the InChIKey of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide?

The InChIKey is TYUQLRRLVPJRFR-FVXXUCQHSA-N. The full InChI is InChI=1S/C30H37ClN2O4/c1-4-26(34)20-8-7-9-21(18-20)27(35)32-25-11-6-5-10-24(25)28(36)33-17-16-30(37,29(2,3)19-33)22-12-14-23(31)15-13-22/h7-9,12-15,18,24-25,37H,4-6,10-11,16-17,19H2,1-3H3,(H,32,35)/t24-,25+,30-/m0/s1.

What are the key properties of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide?

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide has a molecular weight of 525.09 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]-3-propanoylbenzamide is sourced from PubChem (CID 158144142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).