(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C20H19F3N2O2 — CID 8713575

IUPAC(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)27-18-9-6-16(7-10-18)8-11-19(26)25-14-12-24(13-15-25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+
InChIKeyKNRDYTPYJMJFRA-DHZHZOJOSA-N
MW376.38 g/mol
LogP3.95
Rot. Bonds4

About (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 8713575) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID8713575
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)27-18-9-6-16(7-10-18)8-11-19(26)25-14-12-24(13-15-25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+
InChIKeyKNRDYTPYJMJFRA-DHZHZOJOSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.95
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

3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 46399266
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 8713575) is (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is KNRDYTPYJMJFRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)27-18-9-6-16(7-10-18)8-11-19(26)25-14-12-24(13-15-25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+.
What are the key properties of (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 376.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8713575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).