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

C21H15F4N5O2 — CID 50814824

IUPAC5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15F4N5O2/c1-11-3-8-16(32-2)15(9-11)26-19(31)18-28-20-27-14(12-4-6-13(22)7-5-12)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31)
InChIKeyCEOIAPLDUQJPMJ-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.52
Rot. Bonds4

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

5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 50814824) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID50814824
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H15F4N5O2/c1-11-3-8-16(32-2)15(9-11)26-19(31)18-28-20-27-14(12-4-6-13(22)7-5-12)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31)
InChIKeyCEOIAPLDUQJPMJ-UHFFFAOYSA-N
XLogP4.52
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814902
N-(2-chloro-4-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 22587938
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1129792
N-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368172
N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877
N-(4-butan-2-ylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368056
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19514461
N-[2-(difluoromethoxy)-5-methylphenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4773219
N-(2-methoxy-5-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267595

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 50814824) is 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C)cc1NC(=O)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CEOIAPLDUQJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-11-3-8-16(32-2)15(9-11)26-19(31)18-28-20-27-14(12-4-6-13(22)7-5-12)10-17(21(23,24)25)30(20)29-18/h3-10H,1-2H3,(H,26,31).
What are the key properties of 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 445.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 50814824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).