3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

C21H19Cl2F4NO4 — CID 87781270

IUPAC3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)C(=O)Nc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19Cl2F4NO4/c1-10(2)19(29)28-14-4-12(3-13(8-14)21(25,26)27)9-32-18-15(22)5-11(6-16(18)23)7-17(24)20(30)31/h3-6,8,10,17H,7,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyLJMXJPHQMOXUSD-UHFFFAOYSA-N
MW496.28 g/mol
LogP6.15
Rot. Bonds8

About 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87781270) has the molecular formula C21H19Cl2F4NO4 and a molecular weight of 496.28 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
PubChem CID87781270
Molecular FormulaC21H19Cl2F4NO4
Molecular Weight496.28 g/mol
Exact Mass495.06
IUPAC Name3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)C(=O)Nc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19Cl2F4NO4/c1-10(2)19(29)28-14-4-12(3-13(8-14)21(25,26)27)9-32-18-15(22)5-11(6-16(18)23)7-17(24)20(30)31/h3-6,8,10,17H,7,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyLJMXJPHQMOXUSD-UHFFFAOYSA-N
XLogP6.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.28
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781616
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
3-[3,5-dibromo-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 173183167
3-[3,5-dibromo-4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87750526
3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781849
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
2-[[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[3-(ethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183154
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
CID 87883431
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (CID 87781270) is 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is CC(C)C(=O)Nc1cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is LJMXJPHQMOXUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F4NO4/c1-10(2)19(29)28-14-4-12(3-13(8-14)21(25,26)27)9-32-18-15(22)5-11(6-16(18)23)7-17(24)20(30)31/h3-6,8,10,17H,7,9H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 496.28 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87781270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).