1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one

C20H19F3N4O2 — CID 166556444

IUPAC1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(C)c3=O)c2)COC1
InChIInChI=1S/C20H19F3N4O2/c1-26-9-15(20(21,22)23)7-16(18(26)28)13-4-3-5-14(6-13)19(10-29-11-19)8-17-25-24-12-27(17)2/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyILBHIZHXJJSXKT-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.71
Rot. Bonds4

About 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one

1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 166556444) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID166556444
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(C)c3=O)c2)COC1
InChIInChI=1S/C20H19F3N4O2/c1-26-9-15(20(21,22)23)7-16(18(26)28)13-4-3-5-14(6-13)19(10-29-11-19)8-17-25-24-12-27(17)2/h3-7,9,12H,8,10-11H2,1-2H3
InChIKeyILBHIZHXJJSXKT-UHFFFAOYSA-N
XLogP2.71
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one (CID 166556444) is 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one is Cn1cnnc1CC1(c2cccc(-c3cc(C(F)(F)F)cn(C)c3=O)c2)COC1.
What is the InChIKey of 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ILBHIZHXJJSXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-26-9-15(20(21,22)23)7-16(18(26)28)13-4-3-5-14(6-13)19(10-29-11-19)8-17-25-24-12-27(17)2/h3-7,9,12H,8,10-11H2,1-2H3.
What are the key properties of 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 404.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 166556444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).