1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

C22H25BrClFN2OS — CID 43923058

About 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 43923058) has the molecular formula C22H25BrClFN2OS and a molecular weight of 499.88 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• PubChem CID: 43923058
• Molecular Formula: C22H25BrClFN2OS
• Molecular Weight: 499.88 g/mol
• Exact Mass: 498.05
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C22H25BrClFN2OS/c23-18-6-4-16(5-7-18)14-27-11-8-17(9-12-27)22(28)26-10-13-29-15-19-20(24)2-1-3-21(19)25/h1-7,17H,8-15H2,(H,26,28)
• InChIKey: XGZQOYCWXXCYRP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.88
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
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 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide (CID 43923058) is 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is O=C(NCCSCc1c(F)cccc1Cl)C1CCN(Cc2ccc(Br)cc2)CC1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

The InChIKey is XGZQOYCWXXCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClFN2OS/c23-18-6-4-16(5-7-18)14-27-11-8-17(9-12-27)22(28)26-10-13-29-15-19-20(24)2-1-3-21(19)25/h1-7,17H,8-15H2,(H,26,28).

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide?

1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 499.88 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43923058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).