ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

C36H33F4NO6S — CID 146553865

IUPACethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)cc(F)c1CO
InChIInChI=1S/C36H33F4NO6S/c1-3-46-35(43)22-48(44,45)33-17-27(16-32(37)31(33)21-42)25-12-9-24(10-13-25)18-41(19-28-14-15-34(47-28)36(38,39)40)20-30-23(2)8-11-26-6-4-5-7-29(26)30/h4-17,42H,3,18-22H2,1-2H3
InChIKeyANQJWXWZFXUBRO-UHFFFAOYSA-N
MW683.72 g/mol
LogP7.60
Rot. Bonds12

About ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate

ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (PubChem CID 146553865) has the molecular formula C36H33F4NO6S and a molecular weight of 683.72 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
PubChem CID146553865
Molecular FormulaC36H33F4NO6S
Molecular Weight683.72 g/mol
Exact Mass683.20
IUPAC Nameethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)cc(F)c1CO
InChIInChI=1S/C36H33F4NO6S/c1-3-46-35(43)22-48(44,45)33-17-27(16-32(37)31(33)21-42)25-12-9-24(10-13-25)18-41(19-28-14-15-34(47-28)36(38,39)40)20-30-23(2)8-11-26-6-4-5-7-29(26)30/h4-17,42H,3,18-22H2,1-2H3
InChIKeyANQJWXWZFXUBRO-UHFFFAOYSA-N
XLogP7.60
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate (CID 146553865) is ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)ccc4ccccc34)cc2)cc(F)c1CO.
What is the InChIKey of ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
The InChIKey is ANQJWXWZFXUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F4NO6S/c1-3-46-35(43)22-48(44,45)33-17-27(16-32(37)31(33)21-42)25-12-9-24(10-13-25)18-41(19-28-14-15-34(47-28)36(38,39)40)20-30-23(2)8-11-26-6-4-5-7-29(26)30/h4-17,42H,3,18-22H2,1-2H3.
What are the key properties of ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate?
ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate has a molecular weight of 683.72 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-2-(hydroxymethyl)-5-[4-[[(2-methylnaphthalen-1-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]sulfonylacetate is sourced from PubChem (CID 146553865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).