1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole

C18H16F3N3O2S — CID 66612027

IUPAC1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole
SMILESCCS(=O)(=O)c1cnccc1-c1nc2cc(C(F)(F)F)ccc2n1C1CC1
InChIInChI=1S/C18H16F3N3O2S/c1-2-27(25,26)16-10-22-8-7-13(16)17-23-14-9-11(18(19,20)21)3-6-15(14)24(17)12-4-5-12/h3,6-10,12H,2,4-5H2,1H3
InChIKeyFGKGXYUBUYAWPD-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.25
Rot. Bonds4

About 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole

1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 66612027) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole
PubChem CID66612027
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole
SMILESCCS(=O)(=O)c1cnccc1-c1nc2cc(C(F)(F)F)ccc2n1C1CC1
InChIInChI=1S/C18H16F3N3O2S/c1-2-27(25,26)16-10-22-8-7-13(16)17-23-14-9-11(18(19,20)21)3-6-15(14)24(17)12-4-5-12/h3,6-10,12H,2,4-5H2,1H3
InChIKeyFGKGXYUBUYAWPD-UHFFFAOYSA-N
XLogP4.25
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole (CID 66612027) is 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole is CCS(=O)(=O)c1cnccc1-c1nc2cc(C(F)(F)F)ccc2n1C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is FGKGXYUBUYAWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-2-27(25,26)16-10-22-8-7-13(16)17-23-14-9-11(18(19,20)21)3-6-15(14)24(17)12-4-5-12/h3,6-10,12H,2,4-5H2,1H3.
What are the key properties of 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole?
1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 395.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-ethylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 66612027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).