N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide

C26H17ClF4N2O5 — CID 175059614

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIInChI=1S/C26H17ClF4N2O5/c1-36-22-11-16-20(12-23(22)37-2)32-8-7-21(16)38-14-4-5-15(19(28)10-14)24(34)25(35)33-13-3-6-18(27)17(9-13)26(29,30)31/h3-12H,1-2H3,(H,33,35)
InChIKeyADLXXSNUSNHZEB-UHFFFAOYSA-N
MW548.88 g/mol
LogP6.68
Rot. Bonds7

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide (PubChem CID 175059614) has the molecular formula C26H17ClF4N2O5 and a molecular weight of 548.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide
PubChem CID175059614
Molecular FormulaC26H17ClF4N2O5
Molecular Weight548.88 g/mol
Exact Mass548.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide
SMILESCOc1cc2nccc(Oc3ccc(C(=O)C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIInChI=1S/C26H17ClF4N2O5/c1-36-22-11-16-20(12-23(22)37-2)32-8-7-21(16)38-14-4-5-15(19(28)10-14)24(34)25(35)33-13-3-6-18(27)17(9-13)26(29,30)31/h3-12H,1-2H3,(H,33,35)
InChIKeyADLXXSNUSNHZEB-UHFFFAOYSA-N
XLogP6.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide (CID 175059614) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide is COc1cc2nccc(Oc3ccc(C(=O)C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2cc1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide?
The InChIKey is ADLXXSNUSNHZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N2O5/c1-36-22-11-16-20(12-23(22)37-2)32-8-7-21(16)38-14-4-5-15(19(28)10-14)24(34)25(35)33-13-3-6-18(27)17(9-13)26(29,30)31/h3-12H,1-2H3,(H,33,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide has a molecular weight of 548.88 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetamide is sourced from PubChem (CID 175059614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).