4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid

C15H17F3N2O4 — CID 120535032

IUPAC4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESCC(=O)Nc1cc(C(=O)NC(C)CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-8(3-4-13(22)23)19-14(24)10-5-11(15(16,17)18)7-12(6-10)20-9(2)21/h5-8H,3-4H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyLSQQMXUAVPWZIC-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.65
Rot. Bonds6

About 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid

4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid (PubChem CID 120535032) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
PubChem CID120535032
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
SMILESCC(=O)Nc1cc(C(=O)NC(C)CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-8(3-4-13(22)23)19-14(24)10-5-11(15(16,17)18)7-12(6-10)20-9(2)21/h5-8H,3-4H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
InChIKeyLSQQMXUAVPWZIC-UHFFFAOYSA-N
XLogP2.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 154810388
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[3-[[carbamoyl(methyl)amino]carbamoyl]-5-(trifluoromethyl)phenyl]acetamide
CID 75398204
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 91645432
4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543405
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid (CID 120535032) is 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid is CC(=O)Nc1cc(C(=O)NC(C)CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid?
The InChIKey is LSQQMXUAVPWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-8(3-4-13(22)23)19-14(24)10-5-11(15(16,17)18)7-12(6-10)20-9(2)21/h5-8H,3-4H2,1-2H3,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid?
4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid has a molecular weight of 346.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120535032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).