4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid

C15H19F3N2O3 — CID 122009480

IUPAC4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-10(20-14(23)19-8-4-7-13(21)22)9-11-5-2-3-6-12(11)15(16,17)18/h2-3,5-6,10H,4,7-9H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyDJEHVYXUWGWPKN-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.80
Rot. Bonds7

About 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid

4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 122009480) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
PubChem CID122009480
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-10(20-14(23)19-8-4-7-13(21)22)9-11-5-2-3-6-12(11)15(16,17)18/h2-3,5-6,10H,4,7-9H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyDJEHVYXUWGWPKN-UHFFFAOYSA-N
XLogP2.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic 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

4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
1-(3-hydroxypentyl)-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110024617
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122007860
5-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 120552775
1-[(2R)-1-(2-fluorophenyl)propan-2-yl]-3-(3,3,3-trifluoropropyl)urea
CID 97087860
4-[2-(trifluoromethyl)anilino]butanoic acid
CID 18071647
2-(methylsulfamoyl)-N-[(2S)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 97347801
3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
CID 120552784
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid (CID 122009480) is 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid is CC(Cc1ccccc1C(F)(F)F)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is DJEHVYXUWGWPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-10(20-14(23)19-8-4-7-13(21)22)9-11-5-2-3-6-12(11)15(16,17)18/h2-3,5-6,10H,4,7-9H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid?
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122009480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).