methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate

C21H16F4N2O4 — CID 59696242

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(F)(F)F)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H16F4N2O4/c1-31-20(30)16-8-15(19(29)27-10-21(23,24)25)14-7-12(9-26-17(14)18(16)28)6-11-2-4-13(22)5-3-11/h2-5,7-9,28H,6,10H2,1H3,(H,27,29)
InChIKeyWLCPWBDZHWMUCY-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate (PubChem CID 59696242) has the molecular formula C21H16F4N2O4 and a molecular weight of 436.36 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate
PubChem CID59696242
Molecular FormulaC21H16F4N2O4
Molecular Weight436.36 g/mol
Exact Mass436.10
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(F)(F)F)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C21H16F4N2O4/c1-31-20(30)16-8-15(19(29)27-10-21(23,24)25)14-7-12(9-26-17(14)18(16)28)6-11-2-4-13(22)5-3-11/h2-5,7-9,28H,6,10H2,1H3,(H,27,29)
InChIKeyWLCPWBDZHWMUCY-UHFFFAOYSA-N
XLogP3.75
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate (CID 59696242) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NCC(F)(F)F)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is WLCPWBDZHWMUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4/c1-31-20(30)16-8-15(19(29)27-10-21(23,24)25)14-7-12(9-26-17(14)18(16)28)6-11-2-4-13(22)5-3-11/h2-5,7-9,28H,6,10H2,1H3,(H,27,29).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2,2,2-trifluoroethylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 59696242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).