(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C21H25F3N2O2 — CID 55566732

IUPAC(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-7-3-6-17(14-18)8-9-19(27)25-10-12-26(13-11-25)20(28)15-16-4-1-2-5-16/h3,6-9,14,16H,1-2,4-5,10-13,15H2/b9-8+
InChIKeyBDNVVQKWVVQPHX-CMDGGOBGSA-N
MW394.44 g/mol
LogP3.97
Rot. Bonds4

About (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 55566732) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID55566732
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)18-7-3-6-17(14-18)8-9-19(27)25-10-12-26(13-11-25)20(28)15-16-4-1-2-5-16/h3,6-9,14,16H,1-2,4-5,10-13,15H2/b9-8+
InChIKeyBDNVVQKWVVQPHX-CMDGGOBGSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
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-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
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-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 42194609
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39761771
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4799546
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 55566732) is (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is BDNVVQKWVVQPHX-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)18-7-3-6-17(14-18)8-9-19(27)25-10-12-26(13-11-25)20(28)15-16-4-1-2-5-16/h3,6-9,14,16H,1-2,4-5,10-13,15H2/b9-8+.
What are the key properties of (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 394.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 55566732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).