methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

C23H15F7N2O6 — CID 154643732

IUPACmethyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)cn1
InChIInChI=1S/C23H15F7N2O6/c1-35-17-9-12(38-23(28,29)30)4-7-15(17)37-16-8-5-13(22(25,26)27)19(24)18(16)20(33)32-11-3-6-14(31-10-11)21(34)36-2/h3-10H,1-2H3,(H,32,33)
InChIKeyFLCZSVNSHQPSSY-UHFFFAOYSA-N
MW548.37 g/mol
LogP5.98
Rot. Bonds7

About methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate

methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 154643732) has the molecular formula C23H15F7N2O6 and a molecular weight of 548.37 g/mol. Its IUPAC name is methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID154643732
Molecular FormulaC23H15F7N2O6
Molecular Weight548.37 g/mol
Exact Mass548.08
IUPAC Namemethyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)cn1
InChIInChI=1S/C23H15F7N2O6/c1-35-17-9-12(38-23(28,29)30)4-7-15(17)37-16-8-5-13(22(25,26)27)19(24)18(16)20(33)32-11-3-6-14(31-10-11)21(34)36-2/h3-10H,1-2H3,(H,32,33)
InChIKeyFLCZSVNSHQPSSY-UHFFFAOYSA-N
XLogP5.98
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 154643732) is methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)cn1.
What is the InChIKey of methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is FLCZSVNSHQPSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N2O6/c1-35-17-9-12(38-23(28,29)30)4-7-15(17)37-16-8-5-13(22(25,26)27)19(24)18(16)20(33)32-11-3-6-14(31-10-11)21(34)36-2/h3-10H,1-2H3,(H,32,33).
What are the key properties of methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 548.37 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 154643732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).