2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

C21H18F4N2O2 — CID 56848230

IUPAC2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-3-29-20-18(19(28)26-11-13-5-4-6-15(22)9-13)12(2)16-8-7-14(21(23,24)25)10-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28)
InChIKeyCANKFUFQOKIYDD-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.03
Rot. Bonds5

About 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56848230) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56848230
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-3-29-20-18(19(28)26-11-13-5-4-6-15(22)9-13)12(2)16-8-7-14(21(23,24)25)10-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28)
InChIKeyCANKFUFQOKIYDD-UHFFFAOYSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56848230) is 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is CCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is CANKFUFQOKIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-3-29-20-18(19(28)26-11-13-5-4-6-15(22)9-13)12(2)16-8-7-14(21(23,24)25)10-17(16)27-20/h4-10H,3,11H2,1-2H3,(H,26,28).
What are the key properties of 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56848230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).