2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C21H23F3N2O5 — CID 37202356

IUPAC2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc(OC)c1OC
InChIInChI=1S/C21H23F3N2O5/c1-28-17-10-14(11-18(29-2)20(17)30-3)25-19(27)12-26-8-4-5-13-9-15(6-7-16(13)26)31-21(22,23)24/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,25,27)
InChIKeyFUAOFJSWQOQXSF-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.00
Rot. Bonds7

About 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 37202356) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID37202356
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc(OC)c1OC
InChIInChI=1S/C21H23F3N2O5/c1-28-17-10-14(11-18(29-2)20(17)30-3)25-19(27)12-26-8-4-5-13-9-15(6-7-16(13)26)31-21(22,23)24/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,25,27)
InChIKeyFUAOFJSWQOQXSF-UHFFFAOYSA-N
XLogP4.00
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 37202356) is 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc(OC)c1OC.
What is the InChIKey of 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is FUAOFJSWQOQXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-28-17-10-14(11-18(29-2)20(17)30-3)25-19(27)12-26-8-4-5-13-9-15(6-7-16(13)26)31-21(22,23)24/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,25,27).
What are the key properties of 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 440.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 37202356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).