1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide

C₃₀H₃₈ClFN₄O₃ — CID 118727179

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118727179) has the molecular formula C₃₀H₃₈ClFN₄O₃ and a molecular weight of 557.11 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 118727179
• Molecular Formula: C₃₀H₃₈ClFN₄O₃
• Molecular Weight: 557.11 g/mol
• Exact Mass: 556.26
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C30H38ClFN4O3/c1-21-5-10-27(19-28(21)31)36(30(39)25-11-15-34(16-12-25)23(3)37)14-4-13-33-17-18-35(20-22(33)2)29(38)24-6-8-26(32)9-7-24/h5-10,19,22,25H,4,11-18,20H2,1-3H3
• InChIKey: XPECTIYHOMHYFI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.11
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide (CID 118727179) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is XPECTIYHOMHYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O3/c1-21-5-10-27(19-28(21)31)36(30(39)25-11-15-34(16-12-25)23(3)37)14-4-13-33-17-18-35(20-22(33)2)29(38)24-6-8-26(32)9-7-24/h5-10,19,22,25H,4,11-18,20H2,1-3H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 557.11 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118727179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118727179 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.