(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H40ClN3O4 — CID 67191381

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

(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67191381) has the molecular formula C28H40ClN3O4 and a molecular weight of 518.10 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67191381
• Molecular Formula: C28H40ClN3O4
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.27
• IUPAC Name: (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2Cl)C1
• InChI: InChI=1S/C28H40ClN3O4/c1-21(19-30-2)31-27(33)32-17-10-11-22(20-32)28(34,16-8-9-18-35-3)23-12-4-6-14-25(23)36-26-15-7-5-13-24(26)29/h4-7,12-15,21-22,30,34H,8-11,16-20H2,1-3H3,(H,31,33)/t21?,22-,28+/m1/s1
• InChIKey: OFQKVWJAQWWJHI-IIQBRRHASA-N
• XLogP: 5.17
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	5.17
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-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67191381) is (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2Oc2ccccc2Cl)C1.

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

The InChIKey is OFQKVWJAQWWJHI-IIQBRRHASA-N. The full InChI is InChI=1S/C28H40ClN3O4/c1-21(19-30-2)31-27(33)32-17-10-11-22(20-32)28(34,16-8-9-18-35-3)23-12-4-6-14-25(23)36-26-15-7-5-13-24(26)29/h4-7,12-15,21-22,30,34H,8-11,16-20H2,1-3H3,(H,31,33)/t21?,22-,28+/m1/s1.

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

(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 518.10 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67191381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).