5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole

C19H14F6N4O4S — CID 146461708

IUPAC5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[C@@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1
InChIInChI=1S/C19H14F6N4O4S/c20-18(21,22)12-2-1-3-14(8-12)34(30,31)29-7-6-13(10-29)32-15-5-4-11(9-26-15)16-27-17(33-28-16)19(23,24)25/h1-5,8-9,13H,6-7,10H2/t13-/m1/s1
InChIKeyYRYQTMCCXSIUIM-CYBMUJFWSA-N
MW508.40 g/mol
LogP4.01
Rot. Bonds5

About 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole

5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 146461708) has the molecular formula C19H14F6N4O4S and a molecular weight of 508.40 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID146461708
Molecular FormulaC19H14F6N4O4S
Molecular Weight508.40 g/mol
Exact Mass508.06
IUPAC Name5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[C@@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1
InChIInChI=1S/C19H14F6N4O4S/c20-18(21,22)12-2-1-3-14(8-12)34(30,31)29-7-6-13(10-29)32-15-5-4-11(9-26-15)16-27-17(33-28-16)19(23,24)25/h1-5,8-9,13H,6-7,10H2/t13-/m1/s1
InChIKeyYRYQTMCCXSIUIM-CYBMUJFWSA-N
XLogP4.01
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461397
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461457
3-[6-[(3R)-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903079
3-[6-[(3R)-1-propylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461772
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
3-[6-[(3R)-1-ethylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162786387
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461433
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
(8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217815
2-methyl-4-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122261104
3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461620
3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
CID 90559746

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole (CID 146461708) is 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[C@@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)C1.
What is the InChIKey of 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is YRYQTMCCXSIUIM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H14F6N4O4S/c20-18(21,22)12-2-1-3-14(8-12)34(30,31)29-7-6-13(10-29)32-15-5-4-11(9-26-15)16-27-17(33-28-16)19(23,24)25/h1-5,8-9,13H,6-7,10H2/t13-/m1/s1.
What are the key properties of 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole?
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 508.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 146461708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).