[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C19H15F7N2O4S — CID 88949381

IUPAC[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H15F7N2O4S/c20-14-3-13(19(24,25)26)4-15(5-14)33(30,31)9-11-7-28(8-11)17(29)12-1-2-16(27-6-12)32-10-18(21,22)23/h1-6,11H,7-10H2
InChIKeyTVYJTZDWMNFNKV-UHFFFAOYSA-N
MW500.39 g/mol
LogP3.73
Rot. Bonds6

About [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 88949381) has the molecular formula C19H15F7N2O4S and a molecular weight of 500.39 g/mol. Its IUPAC name is [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID88949381
Molecular FormulaC19H15F7N2O4S
Molecular Weight500.39 g/mol
Exact Mass500.06
IUPAC Name[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H15F7N2O4S/c20-14-3-13(19(24,25)26)4-15(5-14)33(30,31)9-11-7-28(8-11)17(29)12-1-2-16(27-6-12)32-10-18(21,22)23/h1-6,11H,7-10H2
InChIKeyTVYJTZDWMNFNKV-UHFFFAOYSA-N
XLogP3.73
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 88949381) is [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCC(F)(F)F)nc1)N1CC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is TVYJTZDWMNFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N2O4S/c20-14-3-13(19(24,25)26)4-15(5-14)33(30,31)9-11-7-28(8-11)17(29)12-1-2-16(27-6-12)32-10-18(21,22)23/h1-6,11H,7-10H2.
What are the key properties of [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 500.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]azetidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 88949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).