3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H14Cl2F3N3O4S — CID 146461620

IUPAC3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C19H14Cl2F3N3O4S/c20-12-3-6-16(15(21)9-12)32(28,29)27-8-7-14(10-27)30-13-4-1-11(2-5-13)17-25-18(31-26-17)19(22,23)24/h1-6,9,14H,7-8,10H2
InChIKeyKJPMQLLXKJDSKH-UHFFFAOYSA-N
MW508.31 g/mol
LogP4.90
Rot. Bonds5

About 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 146461620) has the molecular formula C19H14Cl2F3N3O4S and a molecular weight of 508.31 g/mol. Its IUPAC name is 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID146461620
Molecular FormulaC19H14Cl2F3N3O4S
Molecular Weight508.31 g/mol
Exact Mass507.00
IUPAC Name3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C19H14Cl2F3N3O4S/c20-12-3-6-16(15(21)9-12)32(28,29)27-8-7-14(10-27)30-13-4-1-11(2-5-13)17-25-18(31-26-17)19(22,23)24/h1-6,9,14H,7-8,10H2
InChIKeyKJPMQLLXKJDSKH-UHFFFAOYSA-N
XLogP4.90
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461433
3-[6-[(3R)-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903079
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903080
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461457
pyrimidin-5-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461674
3-[6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461397

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 146461620) is 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is KJPMQLLXKJDSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O4S/c20-12-3-6-16(15(21)9-12)32(28,29)27-8-7-14(10-27)30-13-4-1-11(2-5-13)17-25-18(31-26-17)19(22,23)24/h1-6,9,14H,7-8,10H2.
What are the key properties of 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 508.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 146461620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).