(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide

C29H47F2N3O3 — CID 90710655

About (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide

(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide (PubChem CID 90710655) has the molecular formula C29H47F2N3O3 and a molecular weight of 523.71 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide
• PubChem CID: 90710655
• Molecular Formula: C29H47F2N3O3
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.36
• IUPAC Name: (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide
• SMILES: CCOCCCC[C@@](O)(c1cccc(F)c1F)[C@H]1CCCN(C(=O)N[C@@H](CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C29H47F2N3O3/c1-3-37-18-8-7-16-29(36,25-14-9-15-26(30)27(25)31)23-13-10-17-34(21-23)28(35)33-24(20-32-2)19-22-11-5-4-6-12-22/h9,14-15,22-24,32,36H,3-8,10-13,16-21H2,1-2H3,(H,33,35)/t23-,24+,29-/m0/s1
• InChIKey: OFAHPABKZMLUKT-IRYADYCUSA-N
• XLogP: 5.34
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	5.34
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 (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide (CID 90710655) is (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide is CCOCCCC[C@@](O)(c1cccc(F)c1F)[C@H]1CCCN(C(=O)N[C@@H](CNC)CC2CCCCC2)C1.

What is the InChIKey of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide?

The InChIKey is OFAHPABKZMLUKT-IRYADYCUSA-N. The full InChI is InChI=1S/C29H47F2N3O3/c1-3-37-18-8-7-16-29(36,25-14-9-15-26(30)27(25)31)23-13-10-17-34(21-23)28(35)33-24(20-32-2)19-22-11-5-4-6-12-22/h9,14-15,22-24,32,36H,3-8,10-13,16-21H2,1-2H3,(H,33,35)/t23-,24+,29-/m0/s1.

What are the key properties of (3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide?

(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide has a molecular weight of 523.71 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 90710655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).