methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate

C28H28F3N3O8 — CID 59760223

IUPACmethyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(NC(=O)C(F)(F)F)cc3)cc2OC)cc(CO)n1
InChIInChI=1S/C28H28F3N3O8/c1-39-22-12-20(13-23(40-2)25(22)17-10-19(14-35)33-21(11-17)26(37)41-3)42-15-24(36)32-9-8-16-4-6-18(7-5-16)34-27(38)28(29,30)31/h4-7,10-13,35H,8-9,14-15H2,1-3H3,(H,32,36)(H,34,38)
InChIKeySKPCOQDRHOQZIO-UHFFFAOYSA-N
MW591.54 g/mol
LogP3.28
Rot. Bonds12

About methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate

methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 59760223) has the molecular formula C28H28F3N3O8 and a molecular weight of 591.54 g/mol. Its IUPAC name is methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID59760223
Molecular FormulaC28H28F3N3O8
Molecular Weight591.54 g/mol
Exact Mass591.18
IUPAC Namemethyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(NC(=O)C(F)(F)F)cc3)cc2OC)cc(CO)n1
InChIInChI=1S/C28H28F3N3O8/c1-39-22-12-20(13-23(40-2)25(22)17-10-19(14-35)33-21(11-17)26(37)41-3)42-15-24(36)32-9-8-16-4-6-18(7-5-16)34-27(38)28(29,30)31/h4-7,10-13,35H,8-9,14-15H2,1-3H3,(H,32,36)(H,34,38)
InChIKeySKPCOQDRHOQZIO-UHFFFAOYSA-N
XLogP3.28
TPSA145.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

ditert-butyl 7-[[4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-(trifluoromethoxymethylideneamino)phenyl]ethylamino]ethoxy]phenyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 59760231
N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108933708
2-(4-acetamidophenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2461039
2-[[6-[[[6-[[bis(carboxymethyl)amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-[2-[4-[(2-iodoacetyl)amino]phenyl]ethyl]amino]methyl]-4-[4-(carboxymethoxy)-2,6-dimethoxyphenyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 25254849
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 16552543
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
2-(2-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26732878
N-[2-[3,5-bis[(4-methoxyphenyl)methoxy]phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 53465746
2-(4-methoxyphenoxy)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711310
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate (CID 59760223) is methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2c(OC)cc(OCC(=O)NCCc3ccc(NC(=O)C(F)(F)F)cc3)cc2OC)cc(CO)n1.
What is the InChIKey of methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is SKPCOQDRHOQZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O8/c1-39-22-12-20(13-23(40-2)25(22)17-10-19(14-35)33-21(11-17)26(37)41-3)42-15-24(36)32-9-8-16-4-6-18(7-5-16)34-27(38)28(29,30)31/h4-7,10-13,35H,8-9,14-15H2,1-3H3,(H,32,36)(H,34,38).
What are the key properties of methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate?
methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-dimethoxy-4-[2-oxo-2-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylamino]ethoxy]phenyl]-6-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 59760223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).