methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate

C33H32F5NO3S — CID 137433297

About methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate

methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate (PubChem CID 137433297) has the molecular formula C33H32F5NO3S and a molecular weight of 617.68 g/mol. Its IUPAC name is methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate
• PubChem CID: 137433297
• Molecular Formula: C33H32F5NO3S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.20
• IUPAC Name: methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate
• SMILES: COC(=O)CSc1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)cc(C)cc3C)cc2)cc(F)c1CF
• InChI: InChI=1S/C33H32F5NO3S/c1-20-11-21(2)28(22(3)12-20)18-39(17-26-9-10-31(42-26)33(36,37)38)16-23-5-7-24(8-6-23)25-13-29(35)27(15-34)30(14-25)43-19-32(40)41-4/h5-14H,15-19H2,1-4H3
• InChIKey: DLEVUGKXFPVMBD-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?

The IUPAC name of methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate (CID 137433297) is methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate.

What is the SMILES notation for methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?

The canonical SMILES for methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate is COC(=O)CSc1cc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)Cc3c(C)cc(C)cc3C)cc2)cc(F)c1CF.

What is the InChIKey of methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?

The InChIKey is DLEVUGKXFPVMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5NO3S/c1-20-11-21(2)28(22(3)12-20)18-39(17-26-9-10-31(42-26)33(36,37)38)16-23-5-7-24(8-6-23)25-13-29(35)27(15-34)30(14-25)43-19-32(40)41-4/h5-14H,15-19H2,1-4H3.

What are the key properties of methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate?

methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate has a molecular weight of 617.68 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-fluoro-2-(fluoromethyl)-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfanylacetate is sourced from PubChem (CID 137433297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).