(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C29H48FN3O3 — CID 67188538

About (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67188538) has the molecular formula C29H48FN3O3 and a molecular weight of 505.72 g/mol. Its IUPAC name is (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• PubChem CID: 67188538
• Molecular Formula: C29H48FN3O3
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.37
• IUPAC Name: (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2F)C1
• InChI: InChI=1S/C29H48FN3O3/c1-22-11-9-15-26(27(22)30)29(35,16-7-8-18-36-3)24-14-10-17-33(21-24)28(34)32-25(20-31-2)19-23-12-5-4-6-13-23/h9,11,15,23-25,31,35H,4-8,10,12-14,16-21H2,1-3H3,(H,32,34)/t24-,25?,29+/m1/s1
• InChIKey: ZARNCUAKHYAJME-NUFPYNSWSA-N
• XLogP: 5.12
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The IUPAC name of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67188538) is (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C)c2F)C1.

What is the InChIKey of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

The InChIKey is ZARNCUAKHYAJME-NUFPYNSWSA-N. The full InChI is InChI=1S/C29H48FN3O3/c1-22-11-9-15-26(27(22)30)29(35,16-7-8-18-36-3)24-14-10-17-33(21-24)28(34)32-25(20-31-2)19-23-12-5-4-6-13-23/h9,11,15,23-25,31,35H,4-8,10,12-14,16-21H2,1-3H3,(H,32,34)/t24-,25?,29+/m1/s1.

What are the key properties of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?

(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 505.72 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).