4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid

C25H29FN2O4 — CID 178149249

IUPAC4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
SMILESC=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)O)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C25H29FN2O4/c1-5-24(29)28-11-10-27(14-18(28)4)15-23(19-7-6-16(2)22(26)13-19)32-20-8-9-21(25(30)31)17(3)12-20/h5-9,12-13,18,23H,1,10-11,14-15H2,2-4H3,(H,30,31)/t18-,23+/m1/s1
InChIKeyUMGFPGDDVVJQSJ-JPYJTQIMSA-N
MW440.52 g/mol
LogP3.98
Rot. Bonds7

About 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid

4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid (PubChem CID 178149249) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
PubChem CID178149249
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
SMILESC=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)O)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C25H29FN2O4/c1-5-24(29)28-11-10-27(14-18(28)4)15-23(19-7-6-16(2)22(26)13-19)32-20-8-9-21(25(30)31)17(3)12-20/h5-9,12-13,18,23H,1,10-11,14-15H2,2-4H3,(H,30,31)/t18-,23+/m1/s1
InChIKeyUMGFPGDDVVJQSJ-JPYJTQIMSA-N
XLogP3.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
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-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
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
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
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
CID 178149689
5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
CID 178150860
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 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid (CID 178149249) is 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid is C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)O)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid?
The InChIKey is UMGFPGDDVVJQSJ-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-5-24(29)28-11-10-27(14-18(28)4)15-23(19-7-6-16(2)22(26)13-19)32-20-8-9-21(25(30)31)17(3)12-20/h5-9,12-13,18,23H,1,10-11,14-15H2,2-4H3,(H,30,31)/t18-,23+/m1/s1.
What are the key properties of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid?
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid is sourced from PubChem (CID 178149249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).