3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C20H17F3N2O4 — CID 142412754

IUPAC3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)N1CCCC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)29-15-6-3-13(4-7-15)14-5-8-17-16(11-14)25(19(27)28-17)12-18(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2
InChIKeyWESABDJXVGUHIT-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.78
Rot. Bonds4

About 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 142412754) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
PubChem CID142412754
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)N1CCCC1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)29-15-6-3-13(4-7-15)14-5-8-17-16(11-14)25(19(27)28-17)12-18(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2
InChIKeyWESABDJXVGUHIT-UHFFFAOYSA-N
XLogP3.78
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412704
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 135304625
5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412680
2-bromoethanol;3-(2-hydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[4-(trifluoromethoxy)phenyl]-3H-1,3-benzoxazol-2-one
CID 158105119
1-amino-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]cyclobutane-1-carboxamide
CID 167968453
N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 166406072
2-bromo-4-methoxy-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]benzamide
CID 167749710
3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 56911720
[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
CID 141055177
6-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82357321
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 142412754) is 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)N1CCCC1.
What is the InChIKey of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
The InChIKey is WESABDJXVGUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)29-15-6-3-13(4-7-15)14-5-8-17-16(11-14)25(19(27)28-17)12-18(26)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2.
What are the key properties of 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 406.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 142412754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).