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

C13H19F3N2O3 — CID 114490404

IUPAC5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c1-9(3-2-4-11(19)20)17-12(21)18-7-5-10(6-8-18)13(14,15)16/h5,9H,2-4,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKIRUHIUPJJIHBQ-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.53
Rot. Bonds5

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

5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid (PubChem CID 114490404) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
PubChem CID114490404
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O3/c1-9(3-2-4-11(19)20)17-12(21)18-7-5-10(6-8-18)13(14,15)16/h5,9H,2-4,6-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKIRUHIUPJJIHBQ-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid?
The IUPAC name of 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid (CID 114490404) is 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid?
The InChIKey is KIRUHIUPJJIHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-9(3-2-4-11(19)20)17-12(21)18-7-5-10(6-8-18)13(14,15)16/h5,9H,2-4,6-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid?
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid has a molecular weight of 308.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 114490404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).