4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C31H42ClN5O — CID 175892841

About 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 175892841) has the molecular formula C31H42ClN5O and a molecular weight of 536.16 g/mol. Its IUPAC name is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 175892841
• Molecular Formula: C31H42ClN5O
• Molecular Weight: 536.16 g/mol
• Exact Mass: 535.31
• IUPAC Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: C[C@H]1CN(C[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(N)=O)cc4)CC3)C2)CCN1
• InChI: InChI=1S/C31H42ClN5O/c1-23-20-36(14-13-34-23)22-31(2)12-11-29(24-3-7-27(32)8-4-24)26(19-31)21-35-15-17-37(18-16-35)28-9-5-25(6-10-28)30(33)38/h3-10,23,34H,11-22H2,1-2H3,(H2,33,38)/t23-,31+/m0/s1
• InChIKey: MILWPQCBFHWZJI-GTYOFVGBSA-N
• XLogP: 4.50
• TPSA: 64.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.16
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 175892841) is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is C[C@H]1CN(C[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(N)=O)cc4)CC3)C2)CCN1.

What is the InChIKey of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is MILWPQCBFHWZJI-GTYOFVGBSA-N. The full InChI is InChI=1S/C31H42ClN5O/c1-23-20-36(14-13-34-23)22-31(2)12-11-29(24-3-7-27(32)8-4-24)26(19-31)21-35-15-17-37(18-16-35)28-9-5-25(6-10-28)30(33)38/h3-10,23,34H,11-22H2,1-2H3,(H2,33,38)/t23-,31+/m0/s1.

What are the key properties of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 536.16 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(3S)-3-methylpiperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 175892841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).