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

C22H20F4N2O2 — CID 56848386

IUPAC2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C22H20F4N2O2/c1-4-30-21-19(20(29)27-11-14-5-8-17(23)12(2)9-14)13(3)16-7-6-15(22(24,25)26)10-18(16)28-21/h5-10H,4,11H2,1-3H3,(H,27,29)
InChIKeyIISSQELKHGJCCO-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.34
Rot. Bonds5

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

2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56848386) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56848386
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1ccc(F)c(C)c1
InChIInChI=1S/C22H20F4N2O2/c1-4-30-21-19(20(29)27-11-14-5-8-17(23)12(2)9-14)13(3)16-7-6-15(22(24,25)26)10-18(16)28-21/h5-10H,4,11H2,1-3H3,(H,27,29)
InChIKeyIISSQELKHGJCCO-UHFFFAOYSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56848386) is 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is CCOc1nc2cc(C(F)(F)F)ccc2c(C)c1C(=O)NCc1ccc(F)c(C)c1.
What is the InChIKey of 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is IISSQELKHGJCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c1-4-30-21-19(20(29)27-11-14-5-8-17(23)12(2)9-14)13(3)16-7-6-15(22(24,25)26)10-18(16)28-21/h5-10H,4,11H2,1-3H3,(H,27,29).
What are the key properties of 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 420.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56848386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).