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

C27H43ClFN3O4 — CID 67191182

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

3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67191182) has the molecular formula C27H43ClFN3O4 and a molecular weight of 528.11 g/mol. Its IUPAC name is 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191182
• Molecular Formula: C27H43ClFN3O4
• Molecular Weight: 528.11 g/mol
• Exact Mass: 527.29
• IUPAC Name: 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNC[C@@H](NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1)[C@@H](O)C1CCCC1
• InChI: InChI=1S/C27H43ClFN3O4/c1-30-17-23(25(33)19-9-3-4-10-19)31-26(34)32-15-8-11-20(18-32)27(35,14-5-6-16-36-2)21-12-7-13-22(28)24(21)29/h7,12-13,19-20,23,25,30,33,35H,3-6,8-11,14-18H2,1-2H3,(H,31,34)/t20?,23-,25+,27+/m1/s1
• InChIKey: CHEDNIOKBQLUEA-LLSHSZAFSA-N
• XLogP: 4.04
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.11
LogP ≤ 5	4.04
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 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67191182) is 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-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-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@@H](NC(=O)N1CCCC([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1)[C@@H](O)C1CCCC1.

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

The InChIKey is CHEDNIOKBQLUEA-LLSHSZAFSA-N. The full InChI is InChI=1S/C27H43ClFN3O4/c1-30-17-23(25(33)19-9-3-4-10-19)31-26(34)32-15-8-11-20(18-32)27(35,14-5-6-16-36-2)21-12-7-13-22(28)24(21)29/h7,12-13,19-20,23,25,30,33,35H,3-6,8-11,14-18H2,1-2H3,(H,31,34)/t20?,23-,25+,27+/m1/s1.

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

3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 528.11 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[(1S,2R)-1-cyclopentyl-1-hydroxy-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).