(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid

C11H11F3N2O4 — CID 114490301

IUPAC(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)7-3-5-16(6-4-7)10(20)15-8(17)1-2-9(18)19/h1-3H,4-6H2,(H,18,19)(H,15,17,20)/b2-1+
InChIKeyRBRHQUOKNVFPRO-OWOJBTEDSA-N
MW292.21 g/mol
LogP1.06
Rot. Bonds2

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

(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid (PubChem CID 114490301) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
PubChem CID114490301
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)7-3-5-16(6-4-7)10(20)15-8(17)1-2-9(18)19/h1-3H,4-6H2,(H,18,19)(H,15,17,20)/b2-1+
InChIKeyRBRHQUOKNVFPRO-OWOJBTEDSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid (CID 114490301) is (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid?
The InChIKey is RBRHQUOKNVFPRO-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c12-11(13,14)7-3-5-16(6-4-7)10(20)15-8(17)1-2-9(18)19/h1-3H,4-6H2,(H,18,19)(H,15,17,20)/b2-1+.
What are the key properties of (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid?
(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid has a molecular weight of 292.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 114490301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).