4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C29H23F3N6O — CID 135331280

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O/c1-18-8-9-21(12-26(18)37-28-33-11-10-25(36-28)20-6-4-3-5-7-20)27(39)35-23-13-22(29(30,31)32)14-24(15-23)38-16-19(2)34-17-38/h3-17H,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyFFHGFIPSLLZCLF-UHFFFAOYSA-N
MW528.54 g/mol
LogP6.96
Rot. Bonds6

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 135331280) has the molecular formula C29H23F3N6O and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID135331280
Molecular FormulaC29H23F3N6O
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H23F3N6O/c1-18-8-9-21(12-26(18)37-28-33-11-10-25(36-28)20-6-4-3-5-7-20)27(39)35-23-13-22(29(30,31)32)14-24(15-23)38-16-19(2)34-17-38/h3-17H,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyFFHGFIPSLLZCLF-UHFFFAOYSA-N
XLogP6.96
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 135331280) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is FFHGFIPSLLZCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O/c1-18-8-9-21(12-26(18)37-28-33-11-10-25(36-28)20-6-4-3-5-7-20)27(39)35-23-13-22(29(30,31)32)14-24(15-23)38-16-19(2)34-17-38/h3-17H,1-2H3,(H,35,39)(H,33,36,37).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 528.54 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 135331280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).