5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C22H16F6N6O — CID 89310323

IUPAC5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H16F6N6O/c1-11-10-12(2)34-20(30-11)32-18(33-34)19(35)31-16(13-5-7-14(8-6-13)21(23,24)25)17-15(22(26,27)28)4-3-9-29-17/h3-10,16H,1-2H3,(H,31,35)
InChIKeyZUYXTVJFNNSMQZ-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.69
Rot. Bonds4

About 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 89310323) has the molecular formula C22H16F6N6O and a molecular weight of 494.40 g/mol. Its IUPAC name is 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID89310323
Molecular FormulaC22H16F6N6O
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)nc2n1
InChIInChI=1S/C22H16F6N6O/c1-11-10-12(2)34-20(30-11)32-18(33-34)19(35)31-16(13-5-7-14(8-6-13)21(23,24)25)17-15(22(26,27)28)4-3-9-29-17/h3-10,16H,1-2H3,(H,31,35)
InChIKeyZUYXTVJFNNSMQZ-UHFFFAOYSA-N
XLogP4.69
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 89310323) is 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)nc2n1.
What is the InChIKey of 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZUYXTVJFNNSMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O/c1-11-10-12(2)34-20(30-11)32-18(33-34)19(35)31-16(13-5-7-14(8-6-13)21(23,24)25)17-15(22(26,27)28)4-3-9-29-17/h3-10,16H,1-2H3,(H,31,35).
What are the key properties of 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 89310323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).