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

C23H19ClF3N3O3S — CID 118900961

IUPAC2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C23H19ClF3N3O3S/c1-4-34(32,33)18-11-14(13-5-8-15(24)9-6-13)7-10-16(18)21-28-17-12-19(23(25,26)27)29(2)22(31)20(17)30(21)3/h5-12H,4H2,1-3H3
InChIKeyMUUSBBQHVUIGIQ-UHFFFAOYSA-N
MW509.94 g/mol
LogP5.07
Rot. Bonds4

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

2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900961) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118900961
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C23H19ClF3N3O3S/c1-4-34(32,33)18-11-14(13-5-8-15(24)9-6-13)7-10-16(18)21-28-17-12-19(23(25,26)27)29(2)22(31)20(17)30(21)3/h5-12H,4H2,1-3H3
InChIKeyMUUSBBQHVUIGIQ-UHFFFAOYSA-N
XLogP5.07
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900961) is 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is MUUSBBQHVUIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c1-4-34(32,33)18-11-14(13-5-8-15(24)9-6-13)7-10-16(18)21-28-17-12-19(23(25,26)27)29(2)22(31)20(17)30(21)3/h5-12H,4H2,1-3H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 509.94 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).