ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate

C25H20F3N3O4 — CID 155136151

IUPACethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H20F3N3O4/c1-2-35-24(34)18-13-21(15-29-14-18)30-22(32)10-9-16-5-3-8-20(11-16)31-23(33)17-6-4-7-19(12-17)25(26,27)28/h3-15H,2H2,1H3,(H,30,32)(H,31,33)/b10-9+
InChIKeyBRSDZMRBHKCEKP-MDZDMXLPSA-N
MW483.45 g/mol
LogP5.18
Rot. Bonds7

About ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate

ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate (PubChem CID 155136151) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate
PubChem CID155136151
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Nameethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H20F3N3O4/c1-2-35-24(34)18-13-21(15-29-14-18)30-22(32)10-9-16-5-3-8-20(11-16)31-23(33)17-6-4-7-19(12-17)25(26,27)28/h3-15H,2H2,1H3,(H,30,32)(H,31,33)/b10-9+
InChIKeyBRSDZMRBHKCEKP-MDZDMXLPSA-N
XLogP5.18
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate (CID 155136151) is ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate?
The InChIKey is BRSDZMRBHKCEKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-2-35-24(34)18-13-21(15-29-14-18)30-22(32)10-9-16-5-3-8-20(11-16)31-23(33)17-6-4-7-19(12-17)25(26,27)28/h3-15H,2H2,1H3,(H,30,32)(H,31,33)/b10-9+.
What are the key properties of ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate?
ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 155136151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).