3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H44ClF2N3O3 — CID 67192917

About 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192917) has the molecular formula C28H44ClF2N3O3 and a molecular weight of 544.13 g/mol. Its IUPAC name is 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192917
• Molecular Formula: C28H44ClF2N3O3
• Molecular Weight: 544.13 g/mol
• Exact Mass: 543.30
• IUPAC Name: 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCC(F)CC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C28H44ClF2N3O3/c1-32-18-23(17-20-10-12-22(30)13-11-20)33-27(35)34-15-6-7-21(19-34)28(36,14-3-4-16-37-2)24-8-5-9-25(29)26(24)31/h5,8-9,20-23,32,36H,3-4,6-7,10-19H2,1-2H3,(H,33,35)/t20?,21?,22?,23?,28-/m0/s1
• InChIKey: NOIJJVCHIYUBAU-QEJBPUMLSA-N
• XLogP: 5.41
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.13
LogP ≤ 5	5.41
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 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192917) is 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCC(F)CC1)NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1.

What is the InChIKey of 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is NOIJJVCHIYUBAU-QEJBPUMLSA-N. The full InChI is InChI=1S/C28H44ClF2N3O3/c1-32-18-23(17-20-10-12-22(30)13-11-20)33-27(35)34-15-6-7-21(19-34)28(36,14-3-4-16-37-2)24-8-5-9-25(29)26(24)31/h5,8-9,20-23,32,36H,3-4,6-7,10-19H2,1-2H3,(H,33,35)/t20?,21?,22?,23?,28-/m0/s1.

What are the key properties of 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 544.13 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).