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

C25H26ClFN4O — CID 134130195

IUPAC5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H26ClFN4O/c1-16-23(26)19(15-20(28)24(16)27)25(32)29-21-14-18(17-6-4-3-5-7-17)8-9-22(21)31-12-10-30(2)11-13-31/h3-9,14-15H,10-13,28H2,1-2H3,(H,29,32)
InChIKeyDTVSOQNFDJEARZ-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.04
Rot. Bonds4

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

5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide (PubChem CID 134130195) has the molecular formula C25H26ClFN4O and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide
PubChem CID134130195
Molecular FormulaC25H26ClFN4O
Molecular Weight452.96 g/mol
Exact Mass452.18
IUPAC Name5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H26ClFN4O/c1-16-23(26)19(15-20(28)24(16)27)25(32)29-21-14-18(17-6-4-3-5-7-17)8-9-22(21)31-12-10-30(2)11-13-31/h3-9,14-15H,10-13,28H2,1-2H3,(H,29,32)
InChIKeyDTVSOQNFDJEARZ-UHFFFAOYSA-N
XLogP5.04
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide (CID 134130195) is 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide?
The InChIKey is DTVSOQNFDJEARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O/c1-16-23(26)19(15-20(28)24(16)27)25(32)29-21-14-18(17-6-4-3-5-7-17)8-9-22(21)31-12-10-30(2)11-13-31/h3-9,14-15H,10-13,28H2,1-2H3,(H,29,32).
What are the key properties of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide?
5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide has a molecular weight of 452.96 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide is sourced from PubChem (CID 134130195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).