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

C24H17F7N2O6 — CID 154643749

IUPACmethyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c1C
InChIInChI=1S/C24H17F7N2O6/c1-11-14(8-9-32-20(11)22(35)37-3)33-21(34)18-16(7-5-13(19(18)25)23(26,27)28)38-15-6-4-12(10-17(15)36-2)39-24(29,30)31/h4-10H,1-3H3,(H,32,33,34)
InChIKeyUYFGUFVGMWFCQJ-UHFFFAOYSA-N
MW562.39 g/mol
LogP6.29
Rot. Bonds7

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

methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate (PubChem CID 154643749) has the molecular formula C24H17F7N2O6 and a molecular weight of 562.39 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate
PubChem CID154643749
Molecular FormulaC24H17F7N2O6
Molecular Weight562.39 g/mol
Exact Mass562.10
IUPAC Namemethyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c1C
InChIInChI=1S/C24H17F7N2O6/c1-11-14(8-9-32-20(11)22(35)37-3)33-21(34)18-16(7-5-13(19(18)25)23(26,27)28)38-15-6-4-12(10-17(15)36-2)39-24(29,30)31/h4-10H,1-3H3,(H,32,33,34)
InChIKeyUYFGUFVGMWFCQJ-UHFFFAOYSA-N
XLogP6.29
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate (CID 154643749) is methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate is COC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2F)c1C.
What is the InChIKey of methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate?
The InChIKey is UYFGUFVGMWFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N2O6/c1-11-14(8-9-32-20(11)22(35)37-3)33-21(34)18-16(7-5-13(19(18)25)23(26,27)28)38-15-6-4-12(10-17(15)36-2)39-24(29,30)31/h4-10H,1-3H3,(H,32,33,34).
What are the key properties of methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate?
methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate has a molecular weight of 562.39 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 154643749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).