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

C33H47ClFN3O3 — CID 67192085

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

(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192085) has the molecular formula C33H47ClFN3O3 and a molecular weight of 588.21 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[2-(3-chlorophenyl)-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-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192085
• Molecular Formula: C33H47ClFN3O3
• Molecular Weight: 588.21 g/mol
• Exact Mass: 587.33
• IUPAC Name: (3R)-3-[(1S)-1-[2-(3-chlorophenyl)-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)c2-c2cccc(Cl)c2)C1
• InChI: InChI=1S/C33H47ClFN3O3/c1-36-22-28(20-24-10-3-4-11-24)37-32(39)38-18-9-13-26(23-38)33(40,17-5-6-19-41-2)29-15-8-16-30(35)31(29)25-12-7-14-27(34)21-25/h7-8,12,14-16,21,24,26,28,36,40H,3-6,9-11,13,17-20,22-23H2,1-2H3,(H,37,39)/t26-,28?,33+/m1/s1
• InChIKey: ZXIDMKTUZQDZTK-LONOQOJZSA-N
• XLogP: 6.74
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.21
LogP ≤ 5	6.74
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-(3-chlorophenyl)-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-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192085) is (3R)-3-[(1S)-1-[2-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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)c2-c2cccc(Cl)c2)C1.

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

The InChIKey is ZXIDMKTUZQDZTK-LONOQOJZSA-N. The full InChI is InChI=1S/C33H47ClFN3O3/c1-36-22-28(20-24-10-3-4-11-24)37-32(39)38-18-9-13-26(23-38)33(40,17-5-6-19-41-2)29-15-8-16-30(35)31(29)25-12-7-14-27(34)21-25/h7-8,12,14-16,21,24,26,28,36,40H,3-6,9-11,13,17-20,22-23H2,1-2H3,(H,37,39)/t26-,28?,33+/m1/s1.

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

(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 588.21 g/mol, XLogP of 6.74, 13 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-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).