(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H19F3N2O — CID 56580901

IUPAC(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)16-6-4-5-15(13-16)9-10-19(26)25-12-11-18(14-25)24-17-7-2-1-3-8-17/h1-10,13,18,24H,11-12,14H2/b10-9+
InChIKeyIDJFGNFKKPOHSU-MDZDMXLPSA-N
MW360.38 g/mol
LogP4.43
Rot. Bonds4

About (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 56580901) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID56580901
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)16-6-4-5-15(13-16)9-10-19(26)25-12-11-18(14-25)24-17-7-2-1-3-8-17/h1-10,13,18,24H,11-12,14H2/b10-9+
InChIKeyIDJFGNFKKPOHSU-MDZDMXLPSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 75475815
N-[3,5-bis(trifluoromethyl)phenyl]-4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]piperidine-1-carboxamide
CID 74225119
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 98499166
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789
(3-anilinopyrrolidin-1-yl)-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 56503058
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 56503062

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 56580901) is (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IDJFGNFKKPOHSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19F3N2O/c21-20(22,23)16-6-4-5-15(13-16)9-10-19(26)25-12-11-18(14-25)24-17-7-2-1-3-8-17/h1-10,13,18,24H,11-12,14H2/b10-9+.
What are the key properties of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 360.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 56580901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).