methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate

C22H15F6N3O6 — CID 154645475

IUPACmethyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2c(Oc3ccc(F)c(F)c3OC)cc(OC)c(C(F)(F)F)c2F)cn1
InChIInChI=1S/C22H15F6N3O6/c1-34-13-6-12(37-11-5-4-10(23)16(24)18(11)35-2)14(17(25)15(13)22(26,27)28)20(32)31-9-7-29-19(30-8-9)21(33)36-3/h4-8H,1-3H3,(H,31,32)
InChIKeyJAYJJIOAYHQMNA-UHFFFAOYSA-N
MW531.37 g/mol
LogP4.76
Rot. Bonds7

About methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate

methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate (PubChem CID 154645475) has the molecular formula C22H15F6N3O6 and a molecular weight of 531.37 g/mol. Its IUPAC name is methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate
PubChem CID154645475
Molecular FormulaC22H15F6N3O6
Molecular Weight531.37 g/mol
Exact Mass531.09
IUPAC Namemethyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(NC(=O)c2c(Oc3ccc(F)c(F)c3OC)cc(OC)c(C(F)(F)F)c2F)cn1
InChIInChI=1S/C22H15F6N3O6/c1-34-13-6-12(37-11-5-4-10(23)16(24)18(11)35-2)14(17(25)15(13)22(26,27)28)20(32)31-9-7-29-19(30-8-9)21(33)36-3/h4-8H,1-3H3,(H,31,32)
InChIKeyJAYJJIOAYHQMNA-UHFFFAOYSA-N
XLogP4.76
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate (CID 154645475) is methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate is COC(=O)c1ncc(NC(=O)c2c(Oc3ccc(F)c(F)c3OC)cc(OC)c(C(F)(F)F)c2F)cn1.
What is the InChIKey of methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate?
The InChIKey is JAYJJIOAYHQMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O6/c1-34-13-6-12(37-11-5-4-10(23)16(24)18(11)35-2)14(17(25)15(13)22(26,27)28)20(32)31-9-7-29-19(30-8-9)21(33)36-3/h4-8H,1-3H3,(H,31,32).
What are the key properties of methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate?
methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate has a molecular weight of 531.37 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate is sourced from PubChem (CID 154645475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).