2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

C26H20F4N2O2 — CID 46098517

IUPAC2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H20F4N2O2/c1-2-34-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)32-24)25(33)31-15-16-11-18(26(28,29)30)13-19(27)12-16/h3-14H,2,15H2,1H3,(H,31,33)
InChIKeyKPCIGWMYGVZKHA-UHFFFAOYSA-N
MW468.45 g/mol
LogP6.39
Rot. Bonds6

About 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 46098517) has the molecular formula C26H20F4N2O2 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID46098517
Molecular FormulaC26H20F4N2O2
Molecular Weight468.45 g/mol
Exact Mass468.15
IUPAC Name2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H20F4N2O2/c1-2-34-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)32-24)25(33)31-15-16-11-18(26(28,29)30)13-19(27)12-16/h3-14H,2,15H2,1H3,(H,31,33)
InChIKeyKPCIGWMYGVZKHA-UHFFFAOYSA-N
XLogP6.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (CID 46098517) is 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is KPCIGWMYGVZKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O2/c1-2-34-20-9-7-17(8-10-20)24-14-22(21-5-3-4-6-23(21)32-24)25(33)31-15-16-11-18(26(28,29)30)13-19(27)12-16/h3-14H,2,15H2,1H3,(H,31,33).
What are the key properties of 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).