(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

C20H17F3N2O4 — CID 117054484

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-7-24-18(10-14)29-15-6-8-25(11-15)19(26)4-2-13-1-3-16-17(9-13)28-12-27-16/h1-5,7,9-10,15H,6,8,11-12H2/b4-2+
InChIKeyCOMMRXKDZTWRBH-DUXPYHPUSA-N
MW406.36 g/mol
LogP3.52
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 117054484) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID117054484
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-7-24-18(10-14)29-15-6-8-25(11-15)19(26)4-2-13-1-3-16-17(9-13)28-12-27-16/h1-5,7,9-10,15H,6,8,11-12H2/b4-2+
InChIKeyCOMMRXKDZTWRBH-DUXPYHPUSA-N
XLogP3.52
TPSA60.89 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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054485
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799214
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
CID 124891907
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
oxan-4-yl-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91815793
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 117054484) is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is COMMRXKDZTWRBH-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)14-5-7-24-18(10-14)29-15-6-8-25(11-15)19(26)4-2-13-1-3-16-17(9-13)28-12-27-16/h1-5,7,9-10,15H,6,8,11-12H2/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 406.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).