2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid

C99H78F15N9O22 — CID 159907882

IUPAC2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC)nc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccc(C(F)(F)F)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccnc(C(F)(F)F)c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/2C33H25F6N3O7.C33H28F3N3O8/c1-48-25-11-6-21(26(16-25)32(34,35)36)15-28(43)41-23-7-4-20(5-8-23)30(46)42(18-29(44)45)17-19-2-9-24(10-3-19)49-31(47)22-12-13-40-27(14-22)33(37,38)39;1-48-24-14-9-21(25(16-24)32(34,35)36)15-28(43)40-22-10-7-20(8-11-22)30(46)42(18-29(44)45)17-19-5-12-23(13-6-19)49-31(47)26-3-2-4-27(41-26)33(37,38)39;1-45-26-13-7-22(27(16-26)33(34,35)36)15-28(40)38-24-9-5-21(6-10-24)31(43)39(19-30(41)42)18-20-3-11-25(12-4-20)47-32(44)23-8-14-29(46-2)37-17-23/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45);2-14,16H,15,17-18H2,1H3,(H,40,43)(H,44,45);3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42)
InChIKeyNWUNVVGBKSPMGF-UHFFFAOYSA-N
MW2030.72 g/mol
LogP17.76
Rot. Bonds34

About 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid

2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 159907882) has the molecular formula C99H78F15N9O22 and a molecular weight of 2030.72 g/mol. Its IUPAC name is 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
PubChem CID159907882
Molecular FormulaC99H78F15N9O22
Molecular Weight2030.72 g/mol
Exact Mass2029.50
IUPAC Name2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC)nc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccc(C(F)(F)F)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccnc(C(F)(F)F)c4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/2C33H25F6N3O7.C33H28F3N3O8/c1-48-25-11-6-21(26(16-25)32(34,35)36)15-28(43)41-23-7-4-20(5-8-23)30(46)42(18-29(44)45)17-19-2-9-24(10-3-19)49-31(47)22-12-13-40-27(14-22)33(37,38)39;1-48-24-14-9-21(25(16-24)32(34,35)36)15-28(43)40-22-10-7-20(8-11-22)30(46)42(18-29(44)45)17-19-5-12-23(13-6-19)49-31(47)26-3-2-4-27(41-26)33(37,38)39;1-45-26-13-7-22(27(16-26)33(34,35)36)15-28(40)38-24-9-5-21(6-10-24)31(43)39(19-30(41)42)18-20-3-11-25(12-4-20)47-32(44)23-8-14-29(46-2)37-17-23/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45);2-14,16H,15,17-18H2,1H3,(H,40,43)(H,44,45);3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42)
InChIKeyNWUNVVGBKSPMGF-UHFFFAOYSA-N
XLogP17.76
TPSA414.62 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002030.72
LogP ≤ 517.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

Methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate
CID 11585470
Pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]benzoate
CID 11629098
Pyridin-2-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11650581
2-[[5-(4-Heptoxybenzoyl)oxypyridin-2-yl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71111813
2-[[5-(4-Heptoxybenzoyl)oxypyridin-2-yl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid
CID 71111944
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 71488652
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(quinoline-6-carbonyloxy)phenyl]methyl]amino]acetic acid
CID 71488691
2-[[4-(4-Octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid
CID 71489036
2-(N-(4-((4-(heptyloxy)benzoyl)oxy)benzyl)-5-(2-(4-methoxy-2-(trifluoromethyl)phenyl)acetamido)picolinamido)acetic acid
CID 89253046
2-[[4-(6-Heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284663
2-[[4-[[2-[4-Methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 89284680
2-[[4-(6-Chloropyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid (CID 159907882) is 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC)nc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4cccc(C(F)(F)F)n4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccnc(C(F)(F)F)c4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid?
The InChIKey is NWUNVVGBKSPMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H25F6N3O7.C33H28F3N3O8/c1-48-25-11-6-21(26(16-25)32(34,35)36)15-28(43)41-23-7-4-20(5-8-23)30(46)42(18-29(44)45)17-19-2-9-24(10-3-19)49-31(47)22-12-13-40-27(14-22)33(37,38)39;1-48-24-14-9-21(25(16-24)32(34,35)36)15-28(43)40-22-10-7-20(8-11-22)30(46)42(18-29(44)45)17-19-5-12-23(13-6-19)49-31(47)26-3-2-4-27(41-26)33(37,38)39;1-45-26-13-7-22(27(16-26)33(34,35)36)15-28(40)38-24-9-5-21(6-10-24)31(43)39(19-30(41)42)18-20-3-11-25(12-4-20)47-32(44)23-8-14-29(46-2)37-17-23/h2-14,16H,15,17-18H2,1H3,(H,41,43)(H,44,45);2-14,16H,15,17-18H2,1H3,(H,40,43)(H,44,45);3-14,16-17H,15,18-19H2,1-2H3,(H,38,40)(H,41,42).
What are the key properties of 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid?
2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 2030.72 g/mol, XLogP of 17.76, 34 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 159907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).