1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C19H16F3N3O3S — CID 92569534

IUPAC1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CC[C@H](c2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)14-2-1-3-15(8-14)27-10-16(26)25-6-4-12(9-25)17-23-24-18(28-17)13-5-7-29-11-13/h1-3,5,7-8,11-12H,4,6,9-10H2/t12-/m0/s1
InChIKeyPVMUMHOPKNJPOC-LBPRGKRZSA-N
MW423.42 g/mol
LogP4.21
Rot. Bonds5

About 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 92569534) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID92569534
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CC[C@H](c2nnc(-c3ccsc3)o2)C1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)14-2-1-3-15(8-14)27-10-16(26)25-6-4-12(9-25)17-23-24-18(28-17)13-5-7-29-11-13/h1-3,5,7-8,11-12H,4,6,9-10H2/t12-/m0/s1
InChIKeyPVMUMHOPKNJPOC-LBPRGKRZSA-N
XLogP4.21
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 92569534) is 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CC[C@H](c2nnc(-c3ccsc3)o2)C1.
What is the InChIKey of 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is PVMUMHOPKNJPOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)14-2-1-3-15(8-14)27-10-16(26)25-6-4-12(9-25)17-23-24-18(28-17)13-5-7-29-11-13/h1-3,5,7-8,11-12H,4,6,9-10H2/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 423.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 92569534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).