(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C19H19ClFN3O — CID 34823435

IUPAC(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H19ClFN3O/c20-18-12-17(21)5-4-16(18)14-23-8-10-24(11-9-23)19(25)6-3-15-2-1-7-22-13-15/h1-7,12-13H,8-11,14H2/b6-3+
InChIKeyAZQLIULNAOJSJU-ZZXKWVIFSA-N
MW359.83 g/mol
LogP3.23
Rot. Bonds4

About (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 34823435) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID34823435
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H19ClFN3O/c20-18-12-17(21)5-4-16(18)14-23-8-10-24(11-9-23)19(25)6-3-15-2-1-7-22-13-15/h1-7,12-13H,8-11,14H2/b6-3+
InChIKeyAZQLIULNAOJSJU-ZZXKWVIFSA-N
XLogP3.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.23
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)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 34820503
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19291066
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 34823435) is (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is AZQLIULNAOJSJU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c20-18-12-17(21)5-4-16(18)14-23-8-10-24(11-9-23)19(25)6-3-15-2-1-7-22-13-15/h1-7,12-13H,8-11,14H2/b6-3+.
What are the key properties of (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 359.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 34823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).