5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H16F4N2O3S — CID 47035230

IUPAC5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1cccc(F)c1
InChIInChI=1S/C19H16F4N2O3S/c20-16-7-1-4-13(10-16)12-29(26,27)9-3-8-17-24-18(25-28-17)14-5-2-6-15(11-14)19(21,22)23/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyXGHFGUQWEJMTOO-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.44
Rot. Bonds7

About 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 47035230) has the molecular formula C19H16F4N2O3S and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID47035230
Molecular FormulaC19H16F4N2O3S
Molecular Weight428.41 g/mol
Exact Mass428.08
IUPAC Name5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESO=S(=O)(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1cccc(F)c1
InChIInChI=1S/C19H16F4N2O3S/c20-16-7-1-4-13(10-16)12-29(26,27)9-3-8-17-24-18(25-28-17)14-5-2-6-15(11-14)19(21,22)23/h1-2,4-7,10-11H,3,8-9,12H2
InChIKeyXGHFGUQWEJMTOO-UHFFFAOYSA-N
XLogP4.44
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
5-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 97022831
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
1-(2,4-difluorophenyl)-N-methyl-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 24664540
(3-fluorophenyl)-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 34823029
N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 83278485
N-(3-fluorophenyl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanamide
CID 55570611
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
N-(2-phenylethyl)-N-[2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83288955
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 60835917
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 47035230) is 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is O=S(=O)(CCCc1nc(-c2cccc(C(F)(F)F)c2)no1)Cc1cccc(F)c1.
What is the InChIKey of 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is XGHFGUQWEJMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3S/c20-16-7-1-4-13(10-16)12-29(26,27)9-3-8-17-24-18(25-28-17)14-5-2-6-15(11-14)19(21,22)23/h1-2,4-7,10-11H,3,8-9,12H2.
What are the key properties of 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 428.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47035230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).