2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine

C19H14F5N3O4S — CID 129040700

IUPAC2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc3c(c2)OC(F)(F)O3)n1C
InChIInChI=1S/C19H14F5N3O4S/c1-3-32(28,29)15-7-11(18(20,21)22)8-25-16(15)17-26-9-12(27(17)2)10-4-5-13-14(6-10)31-19(23,24)30-13/h4-9H,3H2,1-2H3
InChIKeyHVVLWFYNBMRDNC-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.28
Rot. Bonds4

About 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine

2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 129040700) has the molecular formula C19H14F5N3O4S and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
PubChem CID129040700
Molecular FormulaC19H14F5N3O4S
Molecular Weight475.40 g/mol
Exact Mass475.06
IUPAC Name2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc3c(c2)OC(F)(F)O3)n1C
InChIInChI=1S/C19H14F5N3O4S/c1-3-32(28,29)15-7-11(18(20,21)22)8-25-16(15)17-26-9-12(27(17)2)10-4-5-13-14(6-10)31-19(23,24)30-13/h4-9H,3H2,1-2H3
InChIKeyHVVLWFYNBMRDNC-UHFFFAOYSA-N
XLogP4.28
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine (CID 129040700) is 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccc3c(c2)OC(F)(F)O3)n1C.
What is the InChIKey of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is HVVLWFYNBMRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O4S/c1-3-32(28,29)15-7-11(18(20,21)22)8-25-16(15)17-26-9-12(27(17)2)10-4-5-13-14(6-10)31-19(23,24)30-13/h4-9H,3H2,1-2H3.
What are the key properties of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine?
2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 475.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 129040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).