5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole

C19H21F3N2O4S — CID 118434450

IUPAC5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2noc(C3CC3)n2)C1
InChIInChI=1S/C19H21F3N2O4S/c1-2-18(29(25,26)14-5-3-4-13(10-14)19(20,21)22)8-9-27-15(11-18)16-23-17(28-24-16)12-6-7-12/h3-5,10,12,15H,2,6-9,11H2,1H3
InChIKeyNDFVXDWNBVBANZ-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.44
Rot. Bonds5

About 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole

5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole (PubChem CID 118434450) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
PubChem CID118434450
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2noc(C3CC3)n2)C1
InChIInChI=1S/C19H21F3N2O4S/c1-2-18(29(25,26)14-5-3-4-13(10-14)19(20,21)22)8-9-27-15(11-18)16-23-17(28-24-16)12-6-7-12/h3-5,10,12,15H,2,6-9,11H2,1H3
InChIKeyNDFVXDWNBVBANZ-UHFFFAOYSA-N
XLogP4.44
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole (CID 118434450) is 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2noc(C3CC3)n2)C1.
What is the InChIKey of 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole?
The InChIKey is NDFVXDWNBVBANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-2-18(29(25,26)14-5-3-4-13(10-14)19(20,21)22)8-9-27-15(11-18)16-23-17(28-24-16)12-6-7-12/h3-5,10,12,15H,2,6-9,11H2,1H3.
What are the key properties of 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole has a molecular weight of 430.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118434450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).