N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide

C21H15F3N6O — CID 118392431

IUPACN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-n3nccn3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C21H15F3N6O/c1-13-25-12-17(19(28-13)14-5-3-2-4-6-14)29-20(31)15-7-8-16(21(22,23)24)18(11-15)30-26-9-10-27-30/h2-12H,1H3,(H,29,31)
InChIKeyPFWJUUYXOUNOLE-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.30
Rot. Bonds4

About N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide

N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392431) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392431
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-n3nccn3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C21H15F3N6O/c1-13-25-12-17(19(28-13)14-5-3-2-4-6-14)29-20(31)15-7-8-16(21(22,23)24)18(11-15)30-26-9-10-27-30/h2-12H,1H3,(H,29,31)
InChIKeyPFWJUUYXOUNOLE-UHFFFAOYSA-N
XLogP4.30
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide (CID 118392431) is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-n3nccn3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is PFWJUUYXOUNOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c1-13-25-12-17(19(28-13)14-5-3-2-4-6-14)29-20(31)15-7-8-16(21(22,23)24)18(11-15)30-26-9-10-27-30/h2-12H,1H3,(H,29,31).
What are the key properties of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide?
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 424.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(triazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).