3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid

C19H14F6N2O4 — CID 25235389

IUPAC3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2O4/c20-18(21,22)11-4-7-14(13(9-11)19(23,24)25)27-17(31)16(30)26-12-5-1-10(2-6-12)3-8-15(28)29/h1-2,4-7,9H,3,8H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyABNBGUMAMOZJRA-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.32
Rot. Bonds5

About 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid

3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid (PubChem CID 25235389) has the molecular formula C19H14F6N2O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid
PubChem CID25235389
Molecular FormulaC19H14F6N2O4
Molecular Weight448.32 g/mol
Exact Mass448.09
IUPAC Name3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C19H14F6N2O4/c20-18(21,22)11-4-7-14(13(9-11)19(23,24)25)27-17(31)16(30)26-12-5-1-10(2-6-12)3-8-15(28)29/h1-2,4-7,9H,3,8H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyABNBGUMAMOZJRA-UHFFFAOYSA-N
XLogP4.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-bis(trifluoromethyl)phenyl]butanamide
CID 90927396
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
CID 115339396
N'-(2-hydroxy-5-methylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108522806
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
CID 163794204
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]propanoic acid
CID 120528328
N-[2-(4-acetamidophenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 167926376

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid (CID 25235389) is 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid?
The InChIKey is ABNBGUMAMOZJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O4/c20-18(21,22)11-4-7-14(13(9-11)19(23,24)25)27-17(31)16(30)26-12-5-1-10(2-6-12)3-8-15(28)29/h1-2,4-7,9H,3,8H2,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid?
3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid has a molecular weight of 448.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[2,4-bis(trifluoromethyl)anilino]-2-oxoacetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 25235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).