N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

C22H16F3N5O — CID 118392512

IUPACN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn[nH]3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C22H16F3N5O/c1-13-26-12-19(20(28-13)14-5-3-2-4-6-14)29-21(31)15-7-8-17(22(23,24)25)16(11-15)18-9-10-27-30-18/h2-12H,1H3,(H,27,30)(H,29,31)
InChIKeyDTOVOIRJTBNTHY-UHFFFAOYSA-N
MW423.40 g/mol
LogP5.11
Rot. Bonds4

About N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide

N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118392512) has the molecular formula C22H16F3N5O and a molecular weight of 423.40 g/mol. Its IUPAC name is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118392512
Molecular FormulaC22H16F3N5O
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC NameN-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn[nH]3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C22H16F3N5O/c1-13-26-12-19(20(28-13)14-5-3-2-4-6-14)29-21(31)15-7-8-17(22(23,24)25)16(11-15)18-9-10-27-30-18/h2-12H,1H3,(H,27,30)(H,29,31)
InChIKeyDTOVOIRJTBNTHY-UHFFFAOYSA-N
XLogP5.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118392512) is N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3ccn[nH]3)c2)c(-c2ccccc2)n1.
What is the InChIKey of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is DTOVOIRJTBNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O/c1-13-26-12-19(20(28-13)14-5-3-2-4-6-14)29-21(31)15-7-8-17(22(23,24)25)16(11-15)18-9-10-27-30-18/h2-12H,1H3,(H,27,30)(H,29,31).
What are the key properties of N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide?
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 423.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).