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

C22H21F5N2O2 — CID 6211513

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-4-17(5-7-19)20(30)8-9-28-10-12-29(13-11-28)15-16-2-1-3-18(14-16)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-8+
InChIKeyXSQFXDLVAXACFK-CMDGGOBGSA-N
MW440.41 g/mol
LogP4.82
Rot. Bonds7

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

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 6211513) has the molecular formula C22H21F5N2O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID6211513
Molecular FormulaC22H21F5N2O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-4-17(5-7-19)20(30)8-9-28-10-12-29(13-11-28)15-16-2-1-3-18(14-16)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-8+
InChIKeyXSQFXDLVAXACFK-CMDGGOBGSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211495
1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776214
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581
1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776070
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4866522
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515173
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-(4-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 4227514
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 6211513) is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XSQFXDLVAXACFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-4-17(5-7-19)20(30)8-9-28-10-12-29(13-11-28)15-16-2-1-3-18(14-16)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-8+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6211513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).