3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C26H39ClF3N3O3 — CID 67192145

About 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67192145) has the molecular formula C26H39ClF3N3O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67192145
• Molecular Formula: C26H39ClF3N3O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.26
• IUPAC Name: 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CC(F)(F)C1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(Cl)c2F)C1
• InChI: InChI=1S/C26H39ClF3N3O3/c1-31-16-20(13-18-14-25(29,30)15-18)32-24(34)33-11-6-7-19(17-33)26(35,10-3-4-12-36-2)21-8-5-9-22(27)23(21)28/h5,8-9,18-20,31,35H,3-4,6-7,10-17H2,1-2H3,(H,32,34)
• InChIKey: MKDFWAUPFPCLLY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	4.93
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 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67192145) is 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CC(F)(F)C1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(Cl)c2F)C1.

What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is MKDFWAUPFPCLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClF3N3O3/c1-31-16-20(13-18-14-25(29,30)15-18)32-24(34)33-11-6-7-19(17-33)26(35,10-3-4-12-36-2)21-8-5-9-22(27)23(21)28/h5,8-9,18-20,31,35H,3-4,6-7,10-17H2,1-2H3,(H,32,34).

What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-(3,3-difluorocyclobutyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).