1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea

C26H22F3N3O2 — CID 50828262

IUPAC1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc(-c2ccc(C)cc2)nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C26H22F3N3O2/c1-3-34-24-15-23(17-10-8-16(2)9-11-17)31-21-13-12-18(14-19(21)24)30-25(33)32-22-7-5-4-6-20(22)26(27,28)29/h4-15H,3H2,1-2H3,(H2,30,32,33)
InChIKeyLDSYIXNUXAGGPF-UHFFFAOYSA-N
MW465.48 g/mol
LogP7.27
Rot. Bonds5

About 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 50828262) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID50828262
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1cc(-c2ccc(C)cc2)nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C26H22F3N3O2/c1-3-34-24-15-23(17-10-8-16(2)9-11-17)31-21-13-12-18(14-19(21)24)30-25(33)32-22-7-5-4-6-20(22)26(27,28)29/h4-15H,3H2,1-2H3,(H2,30,32,33)
InChIKeyLDSYIXNUXAGGPF-UHFFFAOYSA-N
XLogP7.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
4-ethoxy-N-(4-methylphenyl)-2-phenylquinoline-6-carboxamide
CID 46318814
4-ethoxy-N-(2-hydroxyphenyl)-2-(4-methylphenyl)quinoline-6-carboxamide
CID 46319059
ethyl 2-[6-[(2,5-difluorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385093
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827542
1-[2-(3-chlorophenyl)-4-ethoxyquinolin-6-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 46385124
N-(2-ethoxyphenyl)-2-(6-methyl-2-phenylquinolin-4-yl)oxyacetamide
CID 46298833
ethyl 2-[6-(benzylcarbamoylamino)-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827545
methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
CID 50827679
ethyl 2-[6-[(4-fluorophenyl)methylcarbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385090

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 50828262) is 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea is CCOc1cc(-c2ccc(C)cc2)nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LDSYIXNUXAGGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-3-34-24-15-23(17-10-8-16(2)9-11-17)31-21-13-12-18(14-19(21)24)30-25(33)32-22-7-5-4-6-20(22)26(27,28)29/h4-15H,3H2,1-2H3,(H2,30,32,33).
What are the key properties of 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 465.48 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50828262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).