2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C18H15F6N3O3S — CID 118900965

IUPAC2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C18H15F6N3O3S/c1-4-31(29,30)12-7-9(17(19,20)21)5-6-10(12)15-25-11-8-13(18(22,23)24)26(2)16(28)14(11)27(15)3/h5-8H,4H2,1-3H3
InChIKeyGSHGEBPRVWAXMY-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.77
Rot. Bonds3

About 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900965) has the molecular formula C18H15F6N3O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118900965
Molecular FormulaC18H15F6N3O3S
Molecular Weight467.39 g/mol
Exact Mass467.07
IUPAC Name2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C18H15F6N3O3S/c1-4-31(29,30)12-7-9(17(19,20)21)5-6-10(12)15-25-11-8-13(18(22,23)24)26(2)16(28)14(11)27(15)3/h5-8H,4H2,1-3H3
InChIKeyGSHGEBPRVWAXMY-UHFFFAOYSA-N
XLogP3.77
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900965) is 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is GSHGEBPRVWAXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3S/c1-4-31(29,30)12-7-9(17(19,20)21)5-6-10(12)15-25-11-8-13(18(22,23)24)26(2)16(28)14(11)27(15)3/h5-8H,4H2,1-3H3.
What are the key properties of 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 467.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).