1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone

C20H17F3N2O4 — CID 118161919

IUPAC1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone
SMILESO=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyWTIVIKUPPQADIN-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.39
Rot. Bonds5

About 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone

1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone (PubChem CID 118161919) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone
PubChem CID118161919
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone
SMILESO=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2
InChIKeyWTIVIKUPPQADIN-UHFFFAOYSA-N
XLogP4.39
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone (CID 118161919) is 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone is O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone?
The InChIKey is WTIVIKUPPQADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone?
1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone has a molecular weight of 406.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone is sourced from PubChem (CID 118161919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).