N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C23H19F4N5O — CID 46368056

IUPACN-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C23H19F4N5O/c1-3-13(2)14-6-10-17(11-7-14)28-21(33)20-30-22-29-18(15-4-8-16(24)9-5-15)12-19(23(25,26)27)32(22)31-20/h4-13H,3H2,1-2H3,(H,28,33)
InChIKeyKPYDLWTZAHJCHY-UHFFFAOYSA-N
MW457.43 g/mol
LogP5.72
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 46368056) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID46368056
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC NameN-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C23H19F4N5O/c1-3-13(2)14-6-10-17(11-7-14)28-21(33)20-30-22-29-18(15-4-8-16(24)9-5-15)12-19(23(25,26)27)32(22)31-20/h4-13H,3H2,1-2H3,(H,28,33)
InChIKeyKPYDLWTZAHJCHY-UHFFFAOYSA-N
XLogP5.72
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368072
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814824
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451782
5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101564
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877
N-(2-chloro-4-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 22587938
5-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368084
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792
N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014692
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814902

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 46368056) is N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCC(C)c1ccc(NC(=O)c2nc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KPYDLWTZAHJCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c1-3-13(2)14-6-10-17(11-7-14)28-21(33)20-30-22-29-18(15-4-8-16(24)9-5-15)12-19(23(25,26)27)32(22)31-20/h4-13H,3H2,1-2H3,(H,28,33).
What are the key properties of N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 46368056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).