(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C21H17F5N2O3 — CID 46399266

IUPAC(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H17F5N2O3/c22-17-7-4-15(13-18(17)23)20(30)28-11-9-27(10-12-28)19(29)8-3-14-1-5-16(6-2-14)31-21(24,25)26/h1-8,13H,9-12H2/b8-3+
InChIKeyKNQKNGBHBPXLHV-FPYGCLRLSA-N
MW440.37 g/mol
LogP3.86
Rot. Bonds4

About (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 46399266) has the molecular formula C21H17F5N2O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID46399266
Molecular FormulaC21H17F5N2O3
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H17F5N2O3/c22-17-7-4-15(13-18(17)23)20(30)28-11-9-27(10-12-28)19(29)8-3-14-1-5-16(6-2-14)31-21(24,25)26/h1-8,13H,9-12H2/b8-3+
InChIKeyKNQKNGBHBPXLHV-FPYGCLRLSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.86
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

(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
2-(4-chlorophenoxy)-1-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 55862457
3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720527

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 46399266) is (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is KNQKNGBHBPXLHV-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H17F5N2O3/c22-17-7-4-15(13-18(17)23)20(30)28-11-9-27(10-12-28)19(29)8-3-14-1-5-16(6-2-14)31-21(24,25)26/h1-8,13H,9-12H2/b8-3+.
What are the key properties of (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 440.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46399266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).