(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C30H48ClN3O2 — CID 67191579

About (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67191579) has the molecular formula C30H48ClN3O2 and a molecular weight of 518.19 g/mol. Its IUPAC name is (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191579
• Molecular Formula: C30H48ClN3O2
• Molecular Weight: 518.19 g/mol
• Exact Mass: 517.34
• IUPAC Name: (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H](C(O)(CCCCC2CC2)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C30H48ClN3O2/c1-32-21-28(19-24-10-3-2-4-11-24)33-29(35)34-18-8-13-26(22-34)30(36,17-6-5-9-23-15-16-23)25-12-7-14-27(31)20-25/h7,12,14,20,23-24,26,28,32,36H,2-6,8-11,13,15-19,21-22H2,1H3,(H,33,35)/t26-,28?,30?/m1/s1
• InChIKey: FMEISJZDTVWKQW-OMJZMDCHSA-N
• XLogP: 6.48
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.19
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67191579) is (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCC[C@@H](C(O)(CCCCC2CC2)c2cccc(Cl)c2)C1.

What is the InChIKey of (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is FMEISJZDTVWKQW-OMJZMDCHSA-N. The full InChI is InChI=1S/C30H48ClN3O2/c1-32-21-28(19-24-10-3-2-4-11-24)33-29(35)34-18-8-13-26(22-34)30(36,17-6-5-9-23-15-16-23)25-12-7-14-27(31)20-25/h7,12,14,20,23-24,26,28,32,36H,2-6,8-11,13,15-19,21-22H2,1H3,(H,33,35)/t26-,28?,30?/m1/s1.

What are the key properties of (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 518.19 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).