2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

C23H17F6N3O3S — CID 145221432

IUPAC2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C23H17F6N3O3S/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2/h4-10H,3,11H2,1-2H3
InChIKeyNQRWCVJGHQGMKS-UHFFFAOYSA-N
MW529.46 g/mol
LogP5.49
Rot. Bonds4

About 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (PubChem CID 145221432) has the molecular formula C23H17F6N3O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
PubChem CID145221432
Molecular FormulaC23H17F6N3O3S
Molecular Weight529.46 g/mol
Exact Mass529.09
IUPAC Name2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C23H17F6N3O3S/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2/h4-10H,3,11H2,1-2H3
InChIKeyNQRWCVJGHQGMKS-UHFFFAOYSA-N
XLogP5.49
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The IUPAC name of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (CID 145221432) is 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The canonical SMILES for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2.
What is the InChIKey of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The InChIKey is NQRWCVJGHQGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O3S/c1-3-36(34,35)18-9-8-15(12-4-6-13(7-5-12)22(24,25)26)30-19(18)21-31-16-10-14(23(27,28)29)11-17(33)20(16)32(21)2/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one has a molecular weight of 529.46 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is sourced from PubChem (CID 145221432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).