1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C23H25FN2O3 — CID 178149286

IUPAC1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)[C@H](Oc2ccccc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C23H25FN2O3/c1-4-21(27)26-13-12-25(15-17(26)3)23(28)22(29-19-8-6-5-7-9-19)18-11-10-16(2)20(24)14-18/h4-11,14,17,22H,1,12-13,15H2,2-3H3/t17-,22-/m1/s1
InChIKeyGYKWBXNPQJOSRM-VGOFRKELSA-N
MW396.46 g/mol
LogP3.50
Rot. Bonds5

About 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 178149286) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID178149286
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)[C@H](Oc2ccccc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C23H25FN2O3/c1-4-21(27)26-13-12-25(15-17(26)3)23(28)22(29-19-8-6-5-7-9-19)18-11-10-16(2)20(24)14-18/h4-11,14,17,22H,1,12-13,15H2,2-3H3/t17-,22-/m1/s1
InChIKeyGYKWBXNPQJOSRM-VGOFRKELSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.50
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

4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
1-[(2R)-4-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178149408
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-2-id-1-yl]ethoxy]-N-phenylbenzenesulfonamide;lawrencium
CID 178149752
4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
CID 178149602

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 178149286) is 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)[C@H](Oc2ccccc2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is GYKWBXNPQJOSRM-VGOFRKELSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-4-21(27)26-13-12-25(15-17(26)3)23(28)22(29-19-8-6-5-7-9-19)18-11-10-16(2)20(24)14-18/h4-11,14,17,22H,1,12-13,15H2,2-3H3/t17-,22-/m1/s1.
What are the key properties of 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 396.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-phenoxyacetyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178149286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).