4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid

C12H12ClF3N2O3 — CID 116699614

IUPAC4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2O3/c13-7-3-6(12(14,15)16)4-8(5-7)18-11(21)9(17)1-2-10(19)20/h3-5,9H,1-2,17H2,(H,18,21)(H,19,20)
InChIKeyUZQXJNKWHXJISS-UHFFFAOYSA-N
MW324.69 g/mol
LogP2.49
Rot. Bonds5

About 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid

4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid (PubChem CID 116699614) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
PubChem CID116699614
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2O3/c13-7-3-6(12(14,15)16)4-8(5-7)18-11(21)9(17)1-2-10(19)20/h3-5,9H,1-2,17H2,(H,18,21)(H,19,20)
InChIKeyUZQXJNKWHXJISS-UHFFFAOYSA-N
XLogP2.49
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763
N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
CID 107036182
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
(2S)-2-amino-N-(3,5-dichlorophenyl)-4-phenylbutanamide
CID 104983740
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
7-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]heptanamide
CID 116699799
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid (CID 116699614) is 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The InChIKey is UZQXJNKWHXJISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c13-7-3-6(12(14,15)16)4-8(5-7)18-11(21)9(17)1-2-10(19)20/h3-5,9H,1-2,17H2,(H,18,21)(H,19,20).
What are the key properties of 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid has a molecular weight of 324.69 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 116699614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).