4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C14H16F3N3O4 — CID 122075194

IUPAC4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)NCCCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O4/c1-8(21)19-9-4-5-11(10(7-9)14(15,16)17)20-13(24)18-6-2-3-12(22)23/h4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23)(H2,18,20,24)
InChIKeyLWXNAOVGLXYHLW-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.65
Rot. Bonds6

About 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122075194) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122075194
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)NCCCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O4/c1-8(21)19-9-4-5-11(10(7-9)14(15,16)17)20-13(24)18-6-2-3-12(22)23/h4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23)(H2,18,20,24)
InChIKeyLWXNAOVGLXYHLW-UHFFFAOYSA-N
XLogP2.65
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122080070
(2R)-N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-aminopropanamide
CID 78973301
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
CID 163794204
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
N-[4-[1-(4-acetamidophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]pentyl]phenyl]acetamide
CID 162652621
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788

Frequently Asked Questions

What is the IUPAC name of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 122075194) is 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is CC(=O)Nc1ccc(NC(=O)NCCCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is LWXNAOVGLXYHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-8(21)19-9-4-5-11(10(7-9)14(15,16)17)20-13(24)18-6-2-3-12(22)23/h4-5,7H,2-3,6H2,1H3,(H,19,21)(H,22,23)(H2,18,20,24).
What are the key properties of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 347.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122075194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).