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

C28H22F3N7O — CID 174645654

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(N(c4ccncc4)c4ncccn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O/c1-18-4-5-20(12-25(18)38(23-6-10-32-11-7-23)27-33-8-3-9-34-27)26(39)36-22-13-21(28(29,30)31)14-24(15-22)37-16-19(2)35-17-37/h3-17H,1-2H3,(H,36,39)
InChIKeyPFZVTSUYKCHEFU-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.42
Rot. Bonds6

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide (PubChem CID 174645654) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
PubChem CID174645654
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(N(c4ccncc4)c4ncccn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O/c1-18-4-5-20(12-25(18)38(23-6-10-32-11-7-23)27-33-8-3-9-34-27)26(39)36-22-13-21(28(29,30)31)14-24(15-22)37-16-19(2)35-17-37/h3-17H,1-2H3,(H,36,39)
InChIKeyPFZVTSUYKCHEFU-UHFFFAOYSA-N
XLogP6.42
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
CID 56961508
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153274
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-5-ylprop-2-enoylamino)benzamide
CID 67494132
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
(2R)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[propyl(pyrimidin-5-yl)amino]-2,3-dihydro-1H-indene-5-carboxamide
CID 155534046

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide (CID 174645654) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N(c4ccncc4)c4ncccn4)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-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide?
The InChIKey is PFZVTSUYKCHEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-18-4-5-20(12-25(18)38(23-6-10-32-11-7-23)27-33-8-3-9-34-27)26(39)36-22-13-21(28(29,30)31)14-24(15-22)37-16-19(2)35-17-37/h3-17H,1-2H3,(H,36,39).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide has a molecular weight of 529.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 174645654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).