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

C24H16F8N2O6 — CID 154643724

IUPACmethyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2C)c1F
InChIInChI=1S/C24H16F8N2O6/c1-10-11(23(27,28)29)4-5-13(39-15-7-6-14(40-24(30,31)32)18(26)20(15)37-2)16(10)21(35)34-12-8-9-33-19(17(12)25)22(36)38-3/h4-9H,1-3H3,(H,33,34,35)
InChIKeyXTSBSKJBSQXETL-UHFFFAOYSA-N
MW580.38 g/mol
LogP6.43
Rot. Bonds7

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

methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 154643724) has the molecular formula C24H16F8N2O6 and a molecular weight of 580.38 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID154643724
Molecular FormulaC24H16F8N2O6
Molecular Weight580.38 g/mol
Exact Mass580.09
IUPAC Namemethyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2C)c1F
InChIInChI=1S/C24H16F8N2O6/c1-10-11(23(27,28)29)4-5-13(39-15-7-6-14(40-24(30,31)32)18(26)20(15)37-2)16(10)21(35)34-12-8-9-33-19(17(12)25)22(36)38-3/h4-9H,1-3H3,(H,33,34,35)
InChIKeyXTSBSKJBSQXETL-UHFFFAOYSA-N
XLogP6.43
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.38
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 154643724) is methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1nccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2C)c1F.
What is the InChIKey of methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is XTSBSKJBSQXETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F8N2O6/c1-10-11(23(27,28)29)4-5-13(39-15-7-6-14(40-24(30,31)32)18(26)20(15)37-2)16(10)21(35)34-12-8-9-33-19(17(12)25)22(36)38-3/h4-9H,1-3H3,(H,33,34,35).
What are the key properties of methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 580.38 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 154643724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).