N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide

C30H38ClFN4O2 — CID 118481210

About N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide

N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide (PubChem CID 118481210) has the molecular formula C30H38ClFN4O2 and a molecular weight of 541.11 g/mol. Its IUPAC name is N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
• PubChem CID: 118481210
• Molecular Formula: C30H38ClFN4O2
• Molecular Weight: 541.11 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
• SMILES: N#CC(CCCNC(=O)c1ccccc1O)C1CCC(CCN2CCN(c3cccc(Cl)c3F)CC2)CC1
• InChI: InChI=1S/C30H38ClFN4O2/c31-26-7-3-8-27(29(26)32)36-19-17-35(18-20-36)16-14-22-10-12-23(13-11-22)24(21-33)5-4-15-34-30(38)25-6-1-2-9-28(25)37/h1-3,6-9,22-24,37H,4-5,10-20H2,(H,34,38)
• InChIKey: LSKDGYMLXMPOCE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.11
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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 N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The IUPAC name of N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide (CID 118481210) is N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The canonical SMILES for N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide is N#CC(CCCNC(=O)c1ccccc1O)C1CCC(CCN2CCN(c3cccc(Cl)c3F)CC2)CC1.

What is the InChIKey of N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The InChIKey is LSKDGYMLXMPOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O2/c31-26-7-3-8-27(29(26)32)36-19-17-35(18-20-36)16-14-22-10-12-23(13-11-22)24(21-33)5-4-15-34-30(38)25-6-1-2-9-28(25)37/h1-3,6-9,22-24,37H,4-5,10-20H2,(H,34,38).

What are the key properties of N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide has a molecular weight of 541.11 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[4-(3-chloro-2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide is sourced from PubChem (CID 118481210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).