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

C28H22F3N7O — CID 11756741

IUPAC4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22F3N7O/c1-17-5-7-21(15-24(17)37-27-34-11-9-23(36-27)20-4-3-10-32-16-20)35-26(39)19-6-8-25(22(14-19)28(29,30)31)38-13-12-33-18(38)2/h3-16H,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyAHPQTYBPDCDKTI-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.36
Rot. Bonds6

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

4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11756741) has the molecular formula C28H22F3N7O and a molecular weight of 529.53 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID11756741
Molecular FormulaC28H22F3N7O
Molecular Weight529.53 g/mol
Exact Mass529.18
IUPAC Name4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H22F3N7O/c1-17-5-7-21(15-24(17)37-27-34-11-9-23(36-27)20-4-3-10-32-16-20)35-26(39)19-6-8-25(22(14-19)28(29,30)31)38-13-12-33-18(38)2/h3-16H,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyAHPQTYBPDCDKTI-UHFFFAOYSA-N
XLogP6.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 134883424
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
CID 155968723
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 174444600
4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126229
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 11648694
3-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(pyrrol-1-ylmethyl)benzamide
CID 175243985

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11756741) is 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AHPQTYBPDCDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O/c1-17-5-7-21(15-24(17)37-27-34-11-9-23(36-27)20-4-3-10-32-16-20)35-26(39)19-6-8-25(22(14-19)28(29,30)31)38-13-12-33-18(38)2/h3-16H,1-2H3,(H,35,39)(H,34,36,37).
What are the key properties of 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 529.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11756741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).