[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone

C20H22F3N3O5S — CID 71250449

IUPAC[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2noc(C3CC3)n2)C1)C(F)(F)F
InChIInChI=1S/C20H22F3N3O5S/c1-11(20(21,22)23)30-16-6-5-14(32(2,28)29)9-15(16)19(27)26-8-7-13(10-26)17-24-18(31-25-17)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3
InChIKeyLXSBBEKQARPBQS-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.31
Rot. Bonds6

About [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone

[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (PubChem CID 71250449) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
PubChem CID71250449
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2noc(C3CC3)n2)C1)C(F)(F)F
InChIInChI=1S/C20H22F3N3O5S/c1-11(20(21,22)23)30-16-6-5-14(32(2,28)29)9-15(16)19(27)26-8-7-13(10-26)17-24-18(31-25-17)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3
InChIKeyLXSBBEKQARPBQS-UHFFFAOYSA-N
XLogP3.31
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The IUPAC name of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (CID 71250449) is [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.
What is the SMILES notation for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The canonical SMILES for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(c2noc(C3CC3)n2)C1)C(F)(F)F.
What is the InChIKey of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The InChIKey is LXSBBEKQARPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-11(20(21,22)23)30-16-6-5-14(32(2,28)29)9-15(16)19(27)26-8-7-13(10-26)17-24-18(31-25-17)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3.
What are the key properties of [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone has a molecular weight of 473.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 71250449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).