(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

C19H16Cl2F3N3O — CID 26900143

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H16Cl2F3N3O/c20-15-4-1-13(11-16(15)21)2-6-18(28)27-9-7-26(8-10-27)17-5-3-14(12-25-17)19(22,23)24/h1-6,11-12H,7-10H2/b6-2+
InChIKeyVRVWCOAGJZLPSG-QHHAFSJGSA-N
MW430.26 g/mol
LogP4.77
Rot. Bonds3

About (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 26900143) has the molecular formula C19H16Cl2F3N3O and a molecular weight of 430.26 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID26900143
Molecular FormulaC19H16Cl2F3N3O
Molecular Weight430.26 g/mol
Exact Mass429.06
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H16Cl2F3N3O/c20-15-4-1-13(11-16(15)21)2-6-18(28)27-9-7-26(8-10-27)17-5-3-14(12-25-17)19(22,23)24/h1-6,11-12H,7-10H2/b6-2+
InChIKeyVRVWCOAGJZLPSG-QHHAFSJGSA-N
XLogP4.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 26900143) is (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VRVWCOAGJZLPSG-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O/c20-15-4-1-13(11-16(15)21)2-6-18(28)27-9-7-26(8-10-27)17-5-3-14(12-25-17)19(22,23)24/h1-6,11-12H,7-10H2/b6-2+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26900143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).