2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide

C24H24ClFN4O — CID 127052837

IUPAC2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24ClFN4O/c1-16-20(26)5-4-19(23(16)25)24(31)28-21-15-18(17-7-9-27-10-8-17)3-6-22(21)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,28,31)
InChIKeyAICVIWJSFCXEOX-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.85
Rot. Bonds4

About 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide

2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (PubChem CID 127052837) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
PubChem CID127052837
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24ClFN4O/c1-16-20(26)5-4-19(23(16)25)24(31)28-21-15-18(17-7-9-27-10-8-17)3-6-22(21)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,28,31)
InChIKeyAICVIWJSFCXEOX-UHFFFAOYSA-N
XLogP4.85
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (CID 127052837) is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide is Cc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The InChIKey is AICVIWJSFCXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-16-20(26)5-4-19(23(16)25)24(31)28-21-15-18(17-7-9-27-10-8-17)3-6-22(21)30-13-11-29(2)12-14-30/h3-10,15H,11-14H2,1-2H3,(H,28,31).
What are the key properties of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide has a molecular weight of 438.93 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide is sourced from PubChem (CID 127052837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).