2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide

C26H21F3N2O3 — CID 46099260

IUPAC2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H21F3N2O3/c1-2-33-19-12-10-18(11-13-19)24-15-22(21-8-3-4-9-23(21)31-24)25(32)30-16-17-6-5-7-20(14-17)34-26(27,28)29/h3-15H,2,16H2,1H3,(H,30,32)
InChIKeyYMRPTUCCMYDJKB-UHFFFAOYSA-N
MW466.46 g/mol
LogP6.13
Rot. Bonds7

About 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 46099260) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide
PubChem CID46099260
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccccc3n2)cc1
InChIInChI=1S/C26H21F3N2O3/c1-2-33-19-12-10-18(11-13-19)24-15-22(21-8-3-4-9-23(21)31-24)25(32)30-16-17-6-5-7-20(14-17)34-26(27,28)29/h3-15H,2,16H2,1H3,(H,30,32)
InChIKeyYMRPTUCCMYDJKB-UHFFFAOYSA-N
XLogP6.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide (CID 46099260) is 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is YMRPTUCCMYDJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-2-33-19-12-10-18(11-13-19)24-15-22(21-8-3-4-9-23(21)31-24)25(32)30-16-17-6-5-7-20(14-17)34-26(27,28)29/h3-15H,2,16H2,1H3,(H,30,32).
What are the key properties of 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46099260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).