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

C21H19F3N2O4 — CID 118162009

IUPAC1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H19F3N2O4/c1-13(27)26-10-2-3-16(26)12-28-20-18-11-15(6-9-19(18)30-25-20)14-4-7-17(8-5-14)29-21(22,23)24/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyANMGOXUWRKAFAO-INIZCTEOSA-N
MW420.39 g/mol
LogP4.78
Rot. Bonds5

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

1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone (PubChem CID 118162009) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
PubChem CID118162009
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H19F3N2O4/c1-13(27)26-10-2-3-16(26)12-28-20-18-11-15(6-9-19(18)30-25-20)14-4-7-17(8-5-14)29-21(22,23)24/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyANMGOXUWRKAFAO-INIZCTEOSA-N
XLogP4.78
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
CID 126735367
2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
CID 118161856
3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118183140
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]cyclopropan-1-amine
CID 144869415
3-[(2-cyclopropyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 134255139
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
(Z)-1-hydrazinyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine
CID 144869431
tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one
CID 158359184
3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118164405
3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118180309
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 135304625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone (CID 118162009) is 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ANMGOXUWRKAFAO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-13(27)26-10-2-3-16(26)12-28-20-18-11-15(6-9-19(18)30-25-20)14-4-7-17(8-5-14)29-21(22,23)24/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 420.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118162009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).