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

C22H19F5N2O3 — CID 46399770

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F5N2O3/c23-21(24)32-18-8-1-15(2-9-18)3-10-19(30)28-11-13-29(14-12-28)20(31)16-4-6-17(7-5-16)22(25,26)27/h1-10,21H,11-14H2/b10-3+
InChIKeyDQEMLTHTCFAHKX-XCVCLJGOSA-N
MW454.40 g/mol
LogP4.30
Rot. Bonds5

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

(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 46399770) has the molecular formula C22H19F5N2O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID46399770
Molecular FormulaC22H19F5N2O3
Molecular Weight454.40 g/mol
Exact Mass454.13
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H19F5N2O3/c23-21(24)32-18-8-1-15(2-9-18)3-10-19(30)28-11-13-29(14-12-28)20(31)16-4-6-17(7-5-16)22(25,26)27/h1-10,21H,11-14H2/b10-3+
InChIKeyDQEMLTHTCFAHKX-XCVCLJGOSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.30
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

(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 87024792
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 2654587
(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 46399266
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 46399770) is (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DQEMLTHTCFAHKX-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H19F5N2O3/c23-21(24)32-18-8-1-15(2-9-18)3-10-19(30)28-11-13-29(14-12-28)20(31)16-4-6-17(7-5-16)22(25,26)27/h1-10,21H,11-14H2/b10-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 454.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46399770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).