N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide

C22H15F3N4OS — CID 118392513

IUPACN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cscn3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C22H15F3N4OS/c1-13-26-10-18(20(28-13)14-5-3-2-4-6-14)29-21(30)15-7-8-17(22(23,24)25)16(9-15)19-11-31-12-27-19/h2-12H,1H3,(H,29,30)
InChIKeyYVDROSWVYAZFOK-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.85
Rot. Bonds4

About N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide

N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392513) has the molecular formula C22H15F3N4OS and a molecular weight of 440.45 g/mol. Its IUPAC name is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392513
Molecular FormulaC22H15F3N4OS
Molecular Weight440.45 g/mol
Exact Mass440.09
IUPAC NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cscn3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C22H15F3N4OS/c1-13-26-10-18(20(28-13)14-5-3-2-4-6-14)29-21(30)15-7-8-17(22(23,24)25)16(9-15)19-11-31-12-27-19/h2-12H,1H3,(H,29,30)
InChIKeyYVDROSWVYAZFOK-UHFFFAOYSA-N
XLogP5.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide (CID 118392513) is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cscn3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YVDROSWVYAZFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4OS/c1-13-26-10-18(20(28-13)14-5-3-2-4-6-14)29-21(30)15-7-8-17(22(23,24)25)16(9-15)19-11-31-12-27-19/h2-12H,1H3,(H,29,30).
What are the key properties of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide?
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 440.45 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).