methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate

C26H23F4NO6 — CID 90372668

IUPACmethyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2
InChIInChI=1S/C26H23F4NO6/c1-13(25(33)35-3)23(32)14-4-9-20-21(10-14)37-22(12-36-20)16-6-8-19(31-24(16)26(28,29)30)17-11-15(34-2)5-7-18(17)27/h4-11,13,22-23,32H,12H2,1-3H3/t13-,22?,23+/m0/s1
InChIKeyKQXCEQVRWYBSFE-LUSMKOROSA-N
MW521.46 g/mol
LogP5.27
Rot. Bonds6

About methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate

methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate (PubChem CID 90372668) has the molecular formula C26H23F4NO6 and a molecular weight of 521.46 g/mol. Its IUPAC name is methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate
PubChem CID90372668
Molecular FormulaC26H23F4NO6
Molecular Weight521.46 g/mol
Exact Mass521.15
IUPAC Namemethyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2
InChIInChI=1S/C26H23F4NO6/c1-13(25(33)35-3)23(32)14-4-9-20-21(10-14)37-22(12-36-20)16-6-8-19(31-24(16)26(28,29)30)17-11-15(34-2)5-7-18(17)27/h4-11,13,22-23,32H,12H2,1-3H3/t13-,22?,23+/m0/s1
InChIKeyKQXCEQVRWYBSFE-LUSMKOROSA-N
XLogP5.27
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate (CID 90372668) is methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)nc1C(F)(F)F)CO2.
What is the InChIKey of methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate?
The InChIKey is KQXCEQVRWYBSFE-LUSMKOROSA-N. The full InChI is InChI=1S/C26H23F4NO6/c1-13(25(33)35-3)23(32)14-4-9-20-21(10-14)37-22(12-36-20)16-6-8-19(31-24(16)26(28,29)30)17-11-15(34-2)5-7-18(17)27/h4-11,13,22-23,32H,12H2,1-3H3/t13-,22?,23+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate?
methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate has a molecular weight of 521.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 90372668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).