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

C23H16F6N2O7 — CID 154643725

IUPACmethyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2O)ccn1
InChIInChI=1S/C23H16F6N2O7/c1-35-17-10-12(38-23(27,28)29)3-5-15(17)37-16-6-4-13(22(24,25)26)19(32)18(16)20(33)31-11-7-8-30-14(9-11)21(34)36-2/h3-10,32H,1-2H3,(H,30,31,33)
InChIKeySMIZDJFIBJBBRM-UHFFFAOYSA-N
MW546.38 g/mol
LogP5.54
Rot. Bonds7

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

methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 154643725) has the molecular formula C23H16F6N2O7 and a molecular weight of 546.38 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID154643725
Molecular FormulaC23H16F6N2O7
Molecular Weight546.38 g/mol
Exact Mass546.09
IUPAC Namemethyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2O)ccn1
InChIInChI=1S/C23H16F6N2O7/c1-35-17-10-12(38-23(27,28)29)3-5-15(17)37-16-6-4-13(22(24,25)26)19(32)18(16)20(33)31-11-7-8-30-14(9-11)21(34)36-2/h3-10,32H,1-2H3,(H,30,31,33)
InChIKeySMIZDJFIBJBBRM-UHFFFAOYSA-N
XLogP5.54
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 154643725) is methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)cc3OC)ccc(C(F)(F)F)c2O)ccn1.
What is the InChIKey of methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is SMIZDJFIBJBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O7/c1-35-17-10-12(38-23(27,28)29)3-5-15(17)37-16-6-4-13(22(24,25)26)19(32)18(16)20(33)31-11-7-8-30-14(9-11)21(34)36-2/h3-10,32H,1-2H3,(H,30,31,33).
What are the key properties of methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 546.38 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 154643725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).