2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid

C15H18F3NO3 — CID 21084843

IUPAC2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid
SMILESCC(CC(C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(7-10(2)14(21)22)13(20)19-8-11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIAOBQKCIGBTGTE-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.07
Rot. Bonds6

About 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid

2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid (PubChem CID 21084843) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid
PubChem CID21084843
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid
SMILESCC(CC(C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO3/c1-9(7-10(2)14(21)22)13(20)19-8-11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIAOBQKCIGBTGTE-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The IUPAC name of 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid (CID 21084843) is 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The canonical SMILES for 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid is CC(CC(C)C(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
The InChIKey is IAOBQKCIGBTGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(7-10(2)14(21)22)13(20)19-8-11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid?
2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid has a molecular weight of 317.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 21084843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).