4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid

C14H15F3N2O4 — CID 163794204

IUPAC4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-2-11(20)18-8-3-4-10(9(7-8)14(15,16)17)19-12(21)5-6-13(22)23/h3-4,7H,2,5-6H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyMZJQHYLUEBBGHR-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.86
Rot. Bonds6

About 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid

4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid (PubChem CID 163794204) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
PubChem CID163794204
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O4/c1-2-11(20)18-8-3-4-10(9(7-8)14(15,16)17)19-12(21)5-6-13(22)23/h3-4,7H,2,5-6H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyMZJQHYLUEBBGHR-UHFFFAOYSA-N
XLogP2.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122075194
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
CID 112989530
N-[2,4-bis(trifluoromethyl)phenyl]butanamide
CID 90927396
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
N-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]butanamide
CID 166236941
2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 22033709
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)propanediamide
CID 108956825
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
N-[4-[3-(4-ethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55500727

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid (CID 163794204) is 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid is CCC(=O)Nc1ccc(NC(=O)CCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is MZJQHYLUEBBGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-2-11(20)18-8-3-4-10(9(7-8)14(15,16)17)19-12(21)5-6-13(22)23/h3-4,7H,2,5-6H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid?
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 332.28 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 163794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).