2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide

C25H24ClFN4O3 — CID 127049252

IUPAC2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide
SMILESCc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H24ClFN4O3/c1-16-23(26)19(15-22(24(16)27)31(33)34)25(32)28-20-14-18(17-6-4-3-5-7-17)8-9-21(20)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,32)
InChIKeyWOMZPTLUOWHXDN-UHFFFAOYSA-N
MW482.94 g/mol
LogP5.37
Rot. Bonds5

About 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide

2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide (PubChem CID 127049252) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide
PubChem CID127049252
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide
SMILESCc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H24ClFN4O3/c1-16-23(26)19(15-22(24(16)27)31(33)34)25(32)28-20-14-18(17-6-4-3-5-7-17)8-9-21(20)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,32)
InChIKeyWOMZPTLUOWHXDN-UHFFFAOYSA-N
XLogP5.37
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-phenylphenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide (CID 127049252) is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide is Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide?
The InChIKey is WOMZPTLUOWHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-16-23(26)19(15-22(24(16)27)31(33)34)25(32)28-20-14-18(17-6-4-3-5-7-17)8-9-21(20)30-12-10-29(2)11-13-30/h3-9,14-15H,10-13H2,1-2H3,(H,28,32).
What are the key properties of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide?
2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide has a molecular weight of 482.94 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylphenyl]-5-nitrobenzamide is sourced from PubChem (CID 127049252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).