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

C22H21F5N2O2 — CID 4776214

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-2-4-17(14-19)20(30)7-8-28-9-11-29(12-10-28)15-16-3-1-5-18(13-16)22(25,26)27/h1-8,13-14,21H,9-12,15H2
InChIKeyDBMCYOMSWJZYFP-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.82
Rot. Bonds7

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

1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 4776214) has the molecular formula C22H21F5N2O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID4776214
Molecular FormulaC22H21F5N2O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-2-4-17(14-19)20(30)7-8-28-9-11-29(12-10-28)15-16-3-1-5-18(13-16)22(25,26)27/h1-8,13-14,21H,9-12,15H2
InChIKeyDBMCYOMSWJZYFP-UHFFFAOYSA-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
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515173
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
3-(difluoromethoxy)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 136577410
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 4776214) is 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DBMCYOMSWJZYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O2/c23-21(24)31-19-6-2-4-17(14-19)20(30)7-8-28-9-11-29(12-10-28)15-16-3-1-5-18(13-16)22(25,26)27/h1-8,13-14,21H,9-12,15H2.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
1-[3-(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 1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4776214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).