(3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

C31H46FN3O4 — CID 67192400

About (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (PubChem CID 67192400) has the molecular formula C31H46FN3O4 and a molecular weight of 543.72 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192400
• Molecular Formula: C31H46FN3O4
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.35
• IUPAC Name: (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Oc3ccc(F)cc3)c2)C1
• InChI: InChI=1S/C31H46FN3O4/c1-23(2)19-27(21-33-3)34-30(36)35-17-8-10-25(22-35)31(37,16-5-6-18-38-4)24-9-7-11-29(20-24)39-28-14-12-26(32)13-15-28/h7,9,11-15,20,23,25,27,33,37H,5-6,8,10,16-19,21-22H2,1-4H3,(H,34,36)/t25-,27?,31-/m1/s1
• InChIKey: RBYMPWQQLCSWJC-CKMKXUSASA-N
• XLogP: 5.68
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
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 (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide (CID 67192400) is (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is CNCC(CC(C)C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Oc3ccc(F)cc3)c2)C1.

What is the InChIKey of (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

The InChIKey is RBYMPWQQLCSWJC-CKMKXUSASA-N. The full InChI is InChI=1S/C31H46FN3O4/c1-23(2)19-27(21-33-3)34-30(36)35-17-8-10-25(22-35)31(37,16-5-6-18-38-4)24-9-7-11-29(20-24)39-28-14-12-26(32)13-15-28/h7,9,11-15,20,23,25,27,33,37H,5-6,8,10,16-19,21-22H2,1-4H3,(H,34,36)/t25-,27?,31-/m1/s1.

What are the key properties of (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 5.68, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-[3-(4-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).