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

C22H21F5N2O2 — CID 19329623

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-7-4-16(5-8-19)6-9-20(30)29-12-10-28(11-13-29)15-17-2-1-3-18(14-17)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-6-
InChIKeyXMKXNNRTJZQGSP-TWGQIWQCSA-N
MW440.41 g/mol
LogP4.66
Rot. Bonds6

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

(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19329623) has the molecular formula C22H21F5N2O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID19329623
Molecular FormulaC22H21F5N2O2
Molecular Weight440.41 g/mol
Exact Mass440.15
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(OC(F)F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H21F5N2O2/c23-21(24)31-19-7-4-16(5-8-19)6-9-20(30)29-12-10-28(11-13-29)15-17-2-1-3-18(14-17)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-6-
InChIKeyXMKXNNRTJZQGSP-TWGQIWQCSA-N
XLogP4.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.66
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)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
(E)-3-(4-propan-2-ylphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329525
1-[[4-(difluoromethoxy)phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171701581
1-[4-[(E)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 24610507
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
[3-[4-(difluoromethoxy)phenyl]-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515173
(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
[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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 19329623) is (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C\c1ccc(OC(F)F)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XMKXNNRTJZQGSP-TWGQIWQCSA-N. The full InChI is InChI=1S/C22H21F5N2O2/c23-21(24)31-19-7-4-16(5-8-19)6-9-20(30)29-12-10-28(11-13-29)15-17-2-1-3-18(14-17)22(25,26)27/h1-9,14,21H,10-13,15H2/b9-6-.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.41 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19329623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).