5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C22H17ClF3N5O4 — CID 1129792

IUPAC5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC
InChIInChI=1S/C22H17ClF3N5O4/c1-33-15-8-13(9-16(34-2)18(15)35-3)27-20(32)19-29-21-28-14(11-4-6-12(23)7-5-11)10-17(22(24,25)26)31(21)30-19/h4-10H,1-3H3,(H,27,32)
InChIKeyBKPXJBAKTNCEEY-UHFFFAOYSA-N
MW507.86 g/mol
LogP4.74
Rot. Bonds6

About 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1129792) has the molecular formula C22H17ClF3N5O4 and a molecular weight of 507.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1129792
Molecular FormulaC22H17ClF3N5O4
Molecular Weight507.86 g/mol
Exact Mass507.09
IUPAC Name5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC
InChIInChI=1S/C22H17ClF3N5O4/c1-33-15-8-13(9-16(34-2)18(15)35-3)27-20(32)19-29-21-28-14(11-4-6-12(23)7-5-11)10-17(22(24,25)26)31(21)30-19/h4-10H,1-3H3,(H,27,32)
InChIKeyBKPXJBAKTNCEEY-UHFFFAOYSA-N
XLogP4.74
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814877
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038221
N-(3-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814826
5-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814824
N-(2-chloro-4-methylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 22587938
N-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368212
N-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814902
N-(2-chlorophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814910
N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368241
5-phenyl-N-pyridin-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 45157761
N-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368172
N-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 46368072

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1129792) is 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC.
What is the InChIKey of 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BKPXJBAKTNCEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O4/c1-33-15-8-13(9-16(34-2)18(15)35-3)27-20(32)19-29-21-28-14(11-4-6-12(23)7-5-11)10-17(22(24,25)26)31(21)30-19/h4-10H,1-3H3,(H,27,32).
What are the key properties of 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 507.86 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1129792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).