(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol

C13H12F3N3O4S — CID 129327157

IUPAC(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol
SMILESCc1noc([C@@]2(O)CCN(S(=O)(=O)c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C13H12F3N3O4S/c1-7-17-12(23-18-7)13(20)2-3-19(6-13)24(21,22)11-5-9(15)8(14)4-10(11)16/h4-5,20H,2-3,6H2,1H3/t13-/m1/s1
InChIKeyQPOHWMFHOFGLAZ-CYBMUJFWSA-N
MW363.32 g/mol
LogP1.08
Rot. Bonds3

About (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol

(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol (PubChem CID 129327157) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol
PubChem CID129327157
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Name(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol
SMILESCc1noc([C@@]2(O)CCN(S(=O)(=O)c3cc(F)c(F)cc3F)C2)n1
InChIInChI=1S/C13H12F3N3O4S/c1-7-17-12(23-18-7)13(20)2-3-19(6-13)24(21,22)11-5-9(15)8(14)4-10(11)16/h4-5,20H,2-3,6H2,1H3/t13-/m1/s1
InChIKeyQPOHWMFHOFGLAZ-CYBMUJFWSA-N
XLogP1.08
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol (CID 129327157) is (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol is Cc1noc([C@@]2(O)CCN(S(=O)(=O)c3cc(F)c(F)cc3F)C2)n1.
What is the InChIKey of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is QPOHWMFHOFGLAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12F3N3O4S/c1-7-17-12(23-18-7)13(20)2-3-19(6-13)24(21,22)11-5-9(15)8(14)4-10(11)16/h4-5,20H,2-3,6H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol?
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 363.32 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 129327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).