ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate

C25H19F5N2O4 — CID 142382355

IUPACethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(=O)c2ccc(C(F)(F)F)cc2F)cc(F)c1-c1ccc(CC)nc1
InChIInChI=1S/C25H19F5N2O4/c1-3-15-7-5-13(12-31-15)21-18(24(35)36-4-2)10-16(11-20(21)27)32-23(34)22(33)17-8-6-14(9-19(17)26)25(28,29)30/h5-12H,3-4H2,1-2H3,(H,32,34)
InChIKeyFPDUZOQYTZAHQX-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.61
Rot. Bonds7

About ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate

ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate (PubChem CID 142382355) has the molecular formula C25H19F5N2O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate
PubChem CID142382355
Molecular FormulaC25H19F5N2O4
Molecular Weight506.43 g/mol
Exact Mass506.13
IUPAC Nameethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(=O)c2ccc(C(F)(F)F)cc2F)cc(F)c1-c1ccc(CC)nc1
InChIInChI=1S/C25H19F5N2O4/c1-3-15-7-5-13(12-31-15)21-18(24(35)36-4-2)10-16(11-20(21)27)32-23(34)22(33)17-8-6-14(9-19(17)26)25(28,29)30/h5-12H,3-4H2,1-2H3,(H,32,34)
InChIKeyFPDUZOQYTZAHQX-UHFFFAOYSA-N
XLogP5.61
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate (CID 142382355) is ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C(=O)c2ccc(C(F)(F)F)cc2F)cc(F)c1-c1ccc(CC)nc1.
What is the InChIKey of ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is FPDUZOQYTZAHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O4/c1-3-15-7-5-13(12-31-15)21-18(24(35)36-4-2)10-16(11-20(21)27)32-23(34)22(33)17-8-6-14(9-19(17)26)25(28,29)30/h5-12H,3-4H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate?
ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 506.43 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-ethyl-3-pyridinyl)-3-fluoro-5-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 142382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).