(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one

C17H20ClFN2O3 — CID 66999125

IUPAC(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(CCCO)CCN1C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O3/c1-12-17(24)20(7-2-10-22)8-9-21(12)16(23)6-4-13-3-5-15(19)14(18)11-13/h3-6,11-12,22H,2,7-10H2,1H3/b6-4+/t12-/m1/s1
InChIKeyITCAHROGZCCSSJ-FVOPLDGLSA-N
MW354.81 g/mol
LogP1.93
Rot. Bonds5

About (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one

(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one (PubChem CID 66999125) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one
PubChem CID66999125
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(CCCO)CCN1C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O3/c1-12-17(24)20(7-2-10-22)8-9-21(12)16(23)6-4-13-3-5-15(19)14(18)11-13/h3-6,11-12,22H,2,7-10H2,1H3/b6-4+/t12-/m1/s1
InChIKeyITCAHROGZCCSSJ-FVOPLDGLSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995606
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775001
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[3-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]propyl]-1,4-diazepan-5-one
CID 25032186
1-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-[4-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]butyl]-1,4-diazepan-5-one
CID 91198842
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087
(E)-3-(3-chloro-4-fluorophenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 16547585
3-(3-chloro-4-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952498
3-(3,5-dichlorophenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76944035
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one (CID 66999125) is (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one is C[C@@H]1C(=O)N(CCCO)CCN1C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one?
The InChIKey is ITCAHROGZCCSSJ-FVOPLDGLSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-12-17(24)20(7-2-10-22)8-9-21(12)16(23)6-4-13-3-5-15(19)14(18)11-13/h3-6,11-12,22H,2,7-10H2,1H3/b6-4+/t12-/m1/s1.
What are the key properties of (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one?
(3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one has a molecular weight of 354.81 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1-(3-hydroxypropyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 66999125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).