(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide

C29H45ClF3N3O3 — CID 67189993

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67189993) has the molecular formula C29H45ClF3N3O3 and a molecular weight of 576.14 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67189993
• Molecular Formula: C29H45ClF3N3O3
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.31
• IUPAC Name: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: COCCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)NC(CNCC(F)(F)F)CC2CCCCC2)C1
• InChI: InChI=1S/C29H45ClF3N3O3/c1-39-16-6-5-14-28(38,23-11-7-13-25(30)18-23)24-12-8-15-36(20-24)27(37)35-26(19-34-21-29(31,32)33)17-22-9-3-2-4-10-22/h7,11,13,18,22,24,26,34,38H,2-6,8-10,12,14-17,19-21H2,1H3,(H,35,37)/t24-,26?,28-/m1/s1
• InChIKey: LNMXJIRMWPCOCE-FILBFNMPSA-N
• XLogP: 6.26
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	6.26
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-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide (CID 67189993) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide is COCCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)NC(CNCC(F)(F)F)CC2CCCCC2)C1.

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

The InChIKey is LNMXJIRMWPCOCE-FILBFNMPSA-N. The full InChI is InChI=1S/C29H45ClF3N3O3/c1-39-16-6-5-14-28(38,23-11-7-13-25(30)18-23)24-12-8-15-36(20-24)27(37)35-26(19-34-21-29(31,32)33)17-22-9-3-2-4-10-22/h7,11,13,18,22,24,26,34,38H,2-6,8-10,12,14-17,19-21H2,1H3,(H,35,37)/t24-,26?,28-/m1/s1.

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

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 576.14 g/mol, XLogP of 6.26, 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-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67189993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).