3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid

C12H12ClF3N2O4 — CID 82031282

IUPAC3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H12ClF3N2O4/c13-8-5-7(12(14,15)16)6-18(11(8)22)4-2-9(19)17-3-1-10(20)21/h5-6H,1-4H2,(H,17,19)(H,20,21)
InChIKeyFTGFHJOBQCMDDM-UHFFFAOYSA-N
MW340.69 g/mol
LogP1.50
Rot. Bonds6

About 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid

3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid (PubChem CID 82031282) has the molecular formula C12H12ClF3N2O4 and a molecular weight of 340.69 g/mol. Its IUPAC name is 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid
PubChem CID82031282
Molecular FormulaC12H12ClF3N2O4
Molecular Weight340.69 g/mol
Exact Mass340.04
IUPAC Name3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C12H12ClF3N2O4/c13-8-5-7(12(14,15)16)6-18(11(8)22)4-2-9(19)17-3-1-10(20)21/h5-6H,1-4H2,(H,17,19)(H,20,21)
InChIKeyFTGFHJOBQCMDDM-UHFFFAOYSA-N
XLogP1.50
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid (CID 82031282) is 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCn1cc(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid?
The InChIKey is FTGFHJOBQCMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O4/c13-8-5-7(12(14,15)16)6-18(11(8)22)4-2-9(19)17-3-1-10(20)21/h5-6H,1-4H2,(H,17,19)(H,20,21).
What are the key properties of 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid?
3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid has a molecular weight of 340.69 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoylamino]propanoic acid is sourced from PubChem (CID 82031282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).