methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

C19H17F3N2O4S — CID 4112384

IUPACmethyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H17F3N2O4S/c1-27-17(26)16-6-5-15(28-16)11-29-18-23-8-14(10-25)24(18)9-12-3-2-4-13(7-12)19(20,21)22/h2-8,25H,9-11H2,1H3
InChIKeyHDURUDXBELCAND-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.11
Rot. Bonds7

About methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 4112384) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID4112384
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Namemethyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ncc(CO)n2Cc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H17F3N2O4S/c1-27-17(26)16-6-5-15(28-16)11-29-18-23-8-14(10-25)24(18)9-12-3-2-4-13(7-12)19(20,21)22/h2-8,25H,9-11H2,1H3
InChIKeyHDURUDXBELCAND-UHFFFAOYSA-N
XLogP4.11
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate 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 methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 4112384) is methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ncc(CO)n2Cc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is HDURUDXBELCAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-27-17(26)16-6-5-15(28-16)11-29-18-23-8-14(10-25)24(18)9-12-3-2-4-13(7-12)19(20,21)22/h2-8,25H,9-11H2,1H3.
What are the key properties of methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(hydroxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 4112384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).