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

C21H18F3NO3 — CID 72686351

IUPAC1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-7-3-14(4-8-16)5-10-20(26)25-11-1-2-17(25)15-6-9-18-19(12-15)28-13-27-18/h3-10,12,17H,1-2,11,13H2
InChIKeyMHIIMQBPEPMQLV-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.81
Rot. Bonds3

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

1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 72686351) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID72686351
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-7-3-14(4-8-16)5-10-20(26)25-11-1-2-17(25)15-6-9-18-19(12-15)28-13-27-18/h3-10,12,17H,1-2,11,13H2
InChIKeyMHIIMQBPEPMQLV-UHFFFAOYSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
(Z)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 97449905
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9291371
1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69361115
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 117055160
(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31383996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 72686351) is 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is MHIIMQBPEPMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c22-21(23,24)16-7-3-14(4-8-16)5-10-20(26)25-11-1-2-17(25)15-6-9-18-19(12-15)28-13-27-18/h3-10,12,17H,1-2,11,13H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 389.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72686351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).