5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid

C12H15F3N2O4 — CID 114490302

IUPAC5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCC(=O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-4-6-17(7-5-8)11(21)16-9(18)2-1-3-10(19)20/h4H,1-3,5-7H2,(H,19,20)(H,16,18,21)
InChIKeyYUMJLVCSMPWQBX-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.67
Rot. Bonds4

About 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid

5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid (PubChem CID 114490302) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
PubChem CID114490302
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCC(=O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-4-6-17(7-5-8)11(21)16-9(18)2-1-3-10(19)20/h4H,1-3,5-7H2,(H,19,20)(H,16,18,21)
InChIKeyYUMJLVCSMPWQBX-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid (CID 114490302) is 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid is O=C(O)CCCC(=O)NC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The InChIKey is YUMJLVCSMPWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)8-4-6-17(7-5-8)11(21)16-9(18)2-1-3-10(19)20/h4H,1-3,5-7H2,(H,19,20)(H,16,18,21).
What are the key properties of 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 114490302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).