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

C20H19F3N4O — CID 177382141

IUPAC1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1CC(c2cccc(-n3cc(C(F)(F)F)ccc3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C20H19F3N4O/c1-13-9-19(10-13,18-25-24-12-26(18)2)14-4-3-5-16(8-14)27-11-15(20(21,22)23)6-7-17(27)28/h3-8,11-13H,9-10H2,1-2H3
InChIKeyPPVBHUNPBVQSGR-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.70
Rot. Bonds3

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

1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 177382141) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID177382141
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC1CC(c2cccc(-n3cc(C(F)(F)F)ccc3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C20H19F3N4O/c1-13-9-19(10-13,18-25-24-12-26(18)2)14-4-3-5-16(8-14)27-11-15(20(21,22)23)6-7-17(27)28/h3-8,11-13H,9-10H2,1-2H3
InChIKeyPPVBHUNPBVQSGR-UHFFFAOYSA-N
XLogP3.70
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one (CID 177382141) is 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one is CC1CC(c2cccc(-n3cc(C(F)(F)F)ccc3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PPVBHUNPBVQSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-13-9-19(10-13,18-25-24-12-26(18)2)14-4-3-5-16(8-14)27-11-15(20(21,22)23)6-7-17(27)28/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one?
1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 388.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 177382141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).