5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H16F3N5O — CID 1101564

IUPAC5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)c1ccccc1
InChIInChI=1S/C21H16F3N5O/c1-13(14-8-4-2-5-9-14)25-19(30)18-27-20-26-16(15-10-6-3-7-11-15)12-17(21(22,23)24)29(20)28-18/h2-13H,1H3,(H,25,30)/t13-/m1/s1
InChIKeyCIXJPJYHTLIZFO-CYBMUJFWSA-N
MW411.39 g/mol
LogP4.30
Rot. Bonds4

About 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1101564) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1101564
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)c1ccccc1
InChIInChI=1S/C21H16F3N5O/c1-13(14-8-4-2-5-9-14)25-19(30)18-27-20-26-16(15-10-6-3-7-11-15)12-17(21(22,23)24)29(20)28-18/h2-13H,1H3,(H,25,30)/t13-/m1/s1
InChIKeyCIXJPJYHTLIZFO-CYBMUJFWSA-N
XLogP4.30
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2-pyridinyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1204781
2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255621
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368056
butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 171983329
N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368072
5-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814915
N-(3-imidazol-1-ylpropyl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 3643820
N-(2-chloro-4-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 22587938
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 86765259
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
5-(4-fluorophenyl)-2-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009070

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1101564) is 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H](NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)c1ccccc1.
What is the InChIKey of 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CIXJPJYHTLIZFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-13(14-8-4-2-5-9-14)25-19(30)18-27-20-26-16(15-10-6-3-7-11-15)12-17(21(22,23)24)29(20)28-18/h2-13H,1H3,(H,25,30)/t13-/m1/s1.
What are the key properties of 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1101564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).