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

C30H38ClFN4O3 — CID 118727179

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIInChI=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
InChIKeyXPECTIYHOMHYFI-UHFFFAOYSA-N
MW557.11 g/mol
LogP4.62
Rot. Bonds7

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 Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID118727179
Molecular FormulaC30H38ClFN4O3
Molecular Weight557.11 g/mol
Exact Mass556.26
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(C(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIInChI=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
InChIKeyXPECTIYHOMHYFI-UHFFFAOYSA-N
XLogP4.62
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.11
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).