2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine

C17H17ClF3N3O2S — CID 166728806

IUPAC2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(/C=C(\Cl)C(F)(F)F)n1C
InChIInChI=1S/C17H17ClF3N3O2S/c1-3-27(25,26)13-6-11(10-4-5-10)8-22-15(13)16-23-9-12(24(16)2)7-14(18)17(19,20)21/h6-10H,3-5H2,1-2H3/b14-7-
InChIKeyYOKMRZVOXSSYGR-AUWJEWJLSA-N
MW419.86 g/mol
LogP4.30
Rot. Bonds5

About 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine

2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine (PubChem CID 166728806) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine
PubChem CID166728806
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Name2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(/C=C(\Cl)C(F)(F)F)n1C
InChIInChI=1S/C17H17ClF3N3O2S/c1-3-27(25,26)13-6-11(10-4-5-10)8-22-15(13)16-23-9-12(24(16)2)7-14(18)17(19,20)21/h6-10H,3-5H2,1-2H3/b14-7-
InChIKeyYOKMRZVOXSSYGR-AUWJEWJLSA-N
XLogP4.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine?
The IUPAC name of 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine (CID 166728806) is 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine.
What is the SMILES notation for 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine?
The canonical SMILES for 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine is CCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(/C=C(\Cl)C(F)(F)F)n1C.
What is the InChIKey of 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine?
The InChIKey is YOKMRZVOXSSYGR-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-3-27(25,26)13-6-11(10-4-5-10)8-22-15(13)16-23-9-12(24(16)2)7-14(18)17(19,20)21/h6-10H,3-5H2,1-2H3/b14-7-.
What are the key properties of 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine?
2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine has a molecular weight of 419.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine is sourced from PubChem (CID 166728806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).