6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C20H19F3N6O2 — CID 139349813

IUPAC6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6O2/c1-12-6-15(27-18(25-12)20(21,22)23)17(30)26-14-5-3-4-13(7-14)19(9-31-10-19)8-16-28-24-11-29(16)2/h3-7,11H,8-10H2,1-2H3,(H,26,30)
InChIKeyASEZZQIHEFSLBT-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.70
Rot. Bonds5

About 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 139349813) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID139349813
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N6O2/c1-12-6-15(27-18(25-12)20(21,22)23)17(30)26-14-5-3-4-13(7-14)19(9-31-10-19)8-16-28-24-11-29(16)2/h3-7,11H,8-10H2,1-2H3,(H,26,30)
InChIKeyASEZZQIHEFSLBT-UHFFFAOYSA-N
XLogP2.70
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 139349813) is 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is ASEZZQIHEFSLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-12-6-15(27-18(25-12)20(21,22)23)17(30)26-14-5-3-4-13(7-14)19(9-31-10-19)8-16-28-24-11-29(16)2/h3-7,11H,8-10H2,1-2H3,(H,26,30).
What are the key properties of 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139349813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).