(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide

C28H46FN3O2 — CID 91564151

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

(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (PubChem CID 91564151) has the molecular formula C28H46FN3O2 and a molecular weight of 475.69 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
• PubChem CID: 91564151
• Molecular Formula: C28H46FN3O2
• Molecular Weight: 475.69 g/mol
• Exact Mass: 475.36
• IUPAC Name: (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
• SMILES: CNC[C@@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@@](F)(CCCCOC)c2ccccc2)C1
• InChI: InChI=1S/C28H46FN3O2/c1-30-21-26(20-23-12-5-3-6-13-23)31-27(33)32-18-11-16-25(22-32)28(29,17-9-10-19-34-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26,30H,3,5-6,9-13,16-22H2,1-2H3,(H,31,33)/t25-,26+,28+/m0/s1
• InChIKey: DCJSVAFIXVFAOT-ZRRKCSAHSA-N
• XLogP: 5.65
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide (CID 91564151) is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide.

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

The canonical SMILES for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is CNC[C@@H](CC1CCCCC1)NC(=O)N1CCC[C@H]([C@@](F)(CCCCOC)c2ccccc2)C1.

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

The InChIKey is DCJSVAFIXVFAOT-ZRRKCSAHSA-N. The full InChI is InChI=1S/C28H46FN3O2/c1-30-21-26(20-23-12-5-3-6-13-23)31-27(33)32-18-11-16-25(22-32)28(29,17-9-10-19-34-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26,30H,3,5-6,9-13,16-22H2,1-2H3,(H,31,33)/t25-,26+,28+/m0/s1.

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

(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide has a molecular weight of 475.69 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide is sourced from PubChem (CID 91564151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).