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

C47H34F16N4O13 — CID 165015239

IUPAC2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2F)cn1.COc1c(Oc2ccc(C(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C23H14F8N2O6.C16H8F8O5.C7H8N2O2.CH4/c1-36-19-15(8-7-14(18(19)25)39-23(29,30)31)38-13-6-4-11(22(26,27)28)17(24)16(13)20(34)33-10-3-5-12(32-9-10)21(35)37-2;1-27-13-9(5-4-8(12(13)18)29-16(22,23)24)28-7-3-2-6(15(19,20)21)11(17)10(7)14(25)26;1-11-7(10)6-3-2-5(8)4-9-6;/h3-9H,1-2H3,(H,33,34);2-5H,1H3,(H,25,26);2-4H,8H2,1H3;1H4
InChIKeyKHTNSPOKKLTETL-UHFFFAOYSA-N
MW1166.77 g/mol
LogP12.58
Rot. Bonds13

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

2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (PubChem CID 165015239) has the molecular formula C47H34F16N4O13 and a molecular weight of 1166.77 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
PubChem CID165015239
Molecular FormulaC47H34F16N4O13
Molecular Weight1166.77 g/mol
Exact Mass1166.19
IUPAC Name2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2F)cn1.COc1c(Oc2ccc(C(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C23H14F8N2O6.C16H8F8O5.C7H8N2O2.CH4/c1-36-19-15(8-7-14(18(19)25)39-23(29,30)31)38-13-6-4-11(22(26,27)28)17(24)16(13)20(34)33-10-3-5-12(32-9-10)21(35)37-2;1-27-13-9(5-4-8(12(13)18)29-16(22,23)24)28-7-3-2-6(15(19,20)21)11(17)10(7)14(25)26;1-11-7(10)6-3-2-5(8)4-9-6;/h3-9H,1-2H3,(H,33,34);2-5H,1H3,(H,25,26);2-4H,8H2,1H3;1H4
InChIKeyKHTNSPOKKLTETL-UHFFFAOYSA-N
XLogP12.58
TPSA226.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.77
LogP ≤ 512.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-methyl-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 154645316
4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406748
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate
CID 137418656
methyl 5-[[2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxylate
CID 154984490
N-(6-carbamoyl-3-pyridinyl)-3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137406715
N-(6-carbamoyl-3-pyridinyl)-3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137406324
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942
3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 170201859
4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide
CID 142516859
2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406800
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406615

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The IUPAC name of 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate (CID 165015239) is 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is C.COC(=O)c1ccc(N)cn1.COC(=O)c1ccc(NC(=O)c2c(Oc3ccc(OC(F)(F)F)c(F)c3OC)ccc(C(F)(F)F)c2F)cn1.COc1c(Oc2ccc(C(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
The InChIKey is KHTNSPOKKLTETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F8N2O6.C16H8F8O5.C7H8N2O2.CH4/c1-36-19-15(8-7-14(18(19)25)39-23(29,30)31)38-13-6-4-11(22(26,27)28)17(24)16(13)20(34)33-10-3-5-12(32-9-10)21(35)37-2;1-27-13-9(5-4-8(12(13)18)29-16(22,23)24)28-7-3-2-6(15(19,20)21)11(17)10(7)14(25)26;1-11-7(10)6-3-2-5(8)4-9-6;/h3-9H,1-2H3,(H,33,34);2-5H,1H3,(H,25,26);2-4H,8H2,1H3;1H4.
What are the key properties of 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate?
2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate has a molecular weight of 1166.77 g/mol, XLogP of 12.58, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 165015239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).