4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

C13H15F3N2O3 — CID 114490456

IUPAC4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-5-18(6-4-9)12(21)17-10-2-1-8(7-10)11(19)20/h1-3,8,10H,4-7H2,(H,17,21)(H,19,20)
InChIKeyNDEHZRDAGGJKNQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.92
Rot. Bonds2

About 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 114490456) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID114490456
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(O)C1C=CC(NC(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-5-18(6-4-9)12(21)17-10-2-1-8(7-10)11(19)20/h1-3,8,10H,4-7H2,(H,17,21)(H,19,20)
InChIKeyNDEHZRDAGGJKNQ-UHFFFAOYSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.92
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 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 114490456) is 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is O=C(O)C1C=CC(NC(=O)N2CC=C(C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is NDEHZRDAGGJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)9-3-5-18(6-4-9)12(21)17-10-2-1-8(7-10)11(19)20/h1-3,8,10H,4-7H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 114490456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).