4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide

C29H34ClN5O — CID 118154872

About 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide

4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide (PubChem CID 118154872) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
• PubChem CID: 118154872
• Molecular Formula: C29H34ClN5O
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccc(N5CCNCC5)nc4)CC3)ccc2Cl)cc1
• InChI: InChI=1S/C29H34ClN5O/c1-21-2-5-23(6-3-21)26-18-24(7-8-27(26)30)29(36)33-25-10-14-34(15-11-25)20-22-4-9-28(32-19-22)35-16-12-31-13-17-35/h2-9,18-19,25,31H,10-17,20H2,1H3,(H,33,36)
• InChIKey: GHJFHESCFLPUPP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide (CID 118154872) is 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide is Cc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccc(N5CCNCC5)nc4)CC3)ccc2Cl)cc1.

What is the InChIKey of 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?

The InChIKey is GHJFHESCFLPUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O/c1-21-2-5-23(6-3-21)26-18-24(7-8-27(26)30)29(36)33-25-10-14-34(15-11-25)20-22-4-9-28(32-19-22)35-16-12-31-13-17-35/h2-9,18-19,25,31H,10-17,20H2,1H3,(H,33,36).

What are the key properties of 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide?

4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 504.08 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 118154872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).