2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid

C16H23F3N2O3 — CID 139579943

IUPAC2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C16H23F3N2O3/c1-10(2)7-13(15(23)24)21-9-11(5-6-20(3)4)12(8-14(21)22)16(17,18)19/h8-10,13H,5-7H2,1-4H3,(H,23,24)
InChIKeyWGRPHMJJBYNYFU-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.64
Rot. Bonds7

About 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid

2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid (PubChem CID 139579943) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid
PubChem CID139579943
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
InChIInChI=1S/C16H23F3N2O3/c1-10(2)7-13(15(23)24)21-9-11(5-6-20(3)4)12(8-14(21)22)16(17,18)19/h8-10,13H,5-7H2,1-4H3,(H,23,24)
InChIKeyWGRPHMJJBYNYFU-UHFFFAOYSA-N
XLogP2.64
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid (CID 139579943) is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid?
The InChIKey is WGRPHMJJBYNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-10(2)7-13(15(23)24)21-9-11(5-6-20(3)4)12(8-14(21)22)16(17,18)19/h8-10,13H,5-7H2,1-4H3,(H,23,24).
What are the key properties of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid?
2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid has a molecular weight of 348.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 139579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).