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

C23H17ClF3N5O — CID 118392531

IUPAC2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33)
InChIKeyNVWKZVFSXUUSQJ-UHFFFAOYSA-N
MW471.87 g/mol
LogP5.78
Rot. Bonds4

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

2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392531) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392531
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC Name2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C23H17ClF3N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33)
InChIKeyNVWKZVFSXUUSQJ-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 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118392531) is 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2Cl)c(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is NVWKZVFSXUUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c1-13-28-12-20(21(29-13)14-6-4-3-5-7-14)30-22(33)16-10-15(19-8-9-32(2)31-19)17(11-18(16)24)23(25,26)27/h3-12H,1-2H3,(H,30,33).
What are the key properties of 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(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 2-chloro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).