N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C23H17ClF3N5O — CID 118392448

IUPACN-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(Cl)c(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N5O/c1-13-28-19(14-6-4-3-5-7-14)20(21(24)29-13)30-22(33)15-8-9-17(23(25,26)27)16(12-15)18-10-11-32(2)31-18/h3-12H,1-2H3,(H,30,33)
InChIKeyXGLZNNIQLRICJD-UHFFFAOYSA-N
MW471.87 g/mol
LogP5.78
Rot. Bonds4

About N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392448) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392448
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC NameN-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1nc(Cl)c(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N5O/c1-13-28-19(14-6-4-3-5-7-14)20(21(24)29-13)30-22(33)15-8-9-17(23(25,26)27)16(12-15)18-10-11-32(2)31-18/h3-12H,1-2H3,(H,30,33)
InChIKeyXGLZNNIQLRICJD-UHFFFAOYSA-N
XLogP5.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392448) is N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1nc(Cl)c(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn(C)n3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XGLZNNIQLRICJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c1-13-28-19(14-6-4-3-5-7-14)20(21(24)29-13)30-22(33)15-8-9-17(23(25,26)27)16(12-15)18-10-11-32(2)31-18/h3-12H,1-2H3,(H,30,33).
What are the key properties of N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 471.87 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methyl-6-phenylpyrimidin-5-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).