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

C27H43ClFN3O3 — CID 67192712

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

(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192712) has the molecular formula C27H43ClFN3O3 and a molecular weight of 512.11 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192712
• Molecular Formula: C27H43ClFN3O3
• Molecular Weight: 512.11 g/mol
• Exact Mass: 511.30
• IUPAC Name: (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1
• InChI: InChI=1S/C27H43ClFN3O3/c1-30-18-22(17-20-9-3-4-10-20)31-26(33)32-15-8-11-21(19-32)27(34,14-5-6-16-35-2)23-12-7-13-24(29)25(23)28/h7,12-13,20-22,30,34H,3-6,8-11,14-19H2,1-2H3,(H,31,33)/t21-,22?,27+/m1/s1
• InChIKey: DSRFQVAPJBKNPX-YPBQFBTBSA-N
• XLogP: 5.07
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.11
LogP ≤ 5	5.07
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)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192712) is (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2Cl)C1.

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

The InChIKey is DSRFQVAPJBKNPX-YPBQFBTBSA-N. The full InChI is InChI=1S/C27H43ClFN3O3/c1-30-18-22(17-20-9-3-4-10-20)31-26(33)32-15-8-11-21(19-32)27(34,14-5-6-16-35-2)23-12-7-13-24(29)25(23)28/h7,12-13,20-22,30,34H,3-6,8-11,14-19H2,1-2H3,(H,31,33)/t21-,22?,27+/m1/s1.

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

(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 512.11 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).