N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide

C31H38ClN5O2 — CID 118481141

About N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide

N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide (PubChem CID 118481141) has the molecular formula C31H38ClN5O2 and a molecular weight of 548.13 g/mol. Its IUPAC name is N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
• PubChem CID: 118481141
• Molecular Formula: C31H38ClN5O2
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
• SMILES: N#Cc1ccc(Cl)c(N2CCN(CCC3CCC(C(C#N)CCCNC(=O)c4ccccc4O)CC3)CC2)c1
• InChI: InChI=1S/C31H38ClN5O2/c32-28-12-9-24(21-33)20-29(28)37-18-16-36(17-19-37)15-13-23-7-10-25(11-8-23)26(22-34)4-3-14-35-31(39)27-5-1-2-6-30(27)38/h1-2,5-6,9,12,20,23,25-26,38H,3-4,7-8,10-11,13-19H2,(H,35,39)
• InChIKey: IMPDAVHKHVDZRV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The IUPAC name of N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide (CID 118481141) is N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The canonical SMILES for N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide is N#Cc1ccc(Cl)c(N2CCN(CCC3CCC(C(C#N)CCCNC(=O)c4ccccc4O)CC3)CC2)c1.

What is the InChIKey of N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

The InChIKey is IMPDAVHKHVDZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O2/c32-28-12-9-24(21-33)20-29(28)37-18-16-36(17-19-37)15-13-23-7-10-25(11-8-23)26(22-34)4-3-14-35-31(39)27-5-1-2-6-30(27)38/h1-2,5-6,9,12,20,23,25-26,38H,3-4,7-8,10-11,13-19H2,(H,35,39).

What are the key properties of N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide?

N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide has a molecular weight of 548.13 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide is sourced from PubChem (CID 118481141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).