N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide

C27H33ClN2O4 — CID 59474979

About N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide (PubChem CID 59474979) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide
• PubChem CID: 59474979
• Molecular Formula: C27H33ClN2O4
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.21
• IUPAC Name: N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide
• SMILES: CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(CO)c2)CC[C@]1(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H33ClN2O4/c1-26(2)17-30(14-13-27(26,34)20-9-11-21(28)12-10-20)25(33)22-7-4-8-23(22)29-24(32)19-6-3-5-18(15-19)16-31/h3,5-6,9-12,15,22-23,31,34H,4,7-8,13-14,16-17H2,1-2H3,(H,29,32)/t22-,23+,27-/m0/s1
• InChIKey: XRVQMPPDXRYHGP-OBTVHEKISA-N
• XLogP: 3.88
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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]cyclopentyl]-3-(hydroxymethyl)benzamide?

The IUPAC name of N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide (CID 59474979) is N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide.

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

The canonical SMILES for N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide is CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)c2cccc(CO)c2)CC[C@]1(O)c1ccc(Cl)cc1.

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

The InChIKey is XRVQMPPDXRYHGP-OBTVHEKISA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-26(2)17-30(14-13-27(26,34)20-9-11-21(28)12-10-20)25(33)22-7-4-8-23(22)29-24(32)19-6-3-5-18(15-19)16-31/h3,5-6,9-12,15,22-23,31,34H,4,7-8,13-14,16-17H2,1-2H3,(H,29,32)/t22-,23+,27-/m0/s1.

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

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclopentyl]-3-(hydroxymethyl)benzamide has a molecular weight of 485.02 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 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]cyclopentyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 59474979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).