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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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).