(3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C29H47F2N3O4 — CID 67188600

About (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67188600) has the molecular formula C29H47F2N3O4 and a molecular weight of 539.71 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67188600
• Molecular Formula: C29H47F2N3O4
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.35
• IUPAC Name: (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCC(C)(O)CC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2F)C1
• InChI: InChI=1S/C29H47F2N3O4/c1-28(36)14-11-21(12-15-28)18-23(19-32-2)33-27(35)34-16-7-8-22(20-34)29(37,13-4-5-17-38-3)24-9-6-10-25(30)26(24)31/h6,9-10,21-23,32,36-37H,4-5,7-8,11-20H2,1-3H3,(H,33,35)/t21?,22-,23?,28?,29+/m1/s1
• InChIKey: JOVQQWBWRONIHA-LCMNUYRTSA-N
• XLogP: 4.31
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67188600) is (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCC(C)(O)CC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2F)C1.

What is the InChIKey of (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is JOVQQWBWRONIHA-LCMNUYRTSA-N. The full InChI is InChI=1S/C29H47F2N3O4/c1-28(36)14-11-21(12-15-28)18-23(19-32-2)33-27(35)34-16-7-8-22(20-34)29(37,13-4-5-17-38-3)24-9-6-10-25(30)26(24)31/h6,9-10,21-23,32,36-37H,4-5,7-8,11-20H2,1-3H3,(H,33,35)/t21?,22-,23?,28?,29+/m1/s1.

What are the key properties of (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67188600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).