methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H25F6N3O6 — CID 86667730

About methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667730) has the molecular formula C31H25F6N3O6 and a molecular weight of 649.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86667730
• Molecular Formula: C31H25F6N3O6
• Molecular Weight: 649.54 g/mol
• Exact Mass: 649.16
• IUPAC Name: methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c3cccc4-n3c(C)nc4ccc(OCC(F)(F)F)cc43)ccc21
• InChI: InChI=1S/C31H25F6N3O6/c1-16-38-22-9-7-19(46-15-30(32,33)34)12-24(22)39(16)23-5-3-4-21-25(14-45-28(21)23)40(29(42)31(35,36)37)18-6-8-20-17(10-27(41)43-2)13-44-26(20)11-18/h3-9,11-12,17,25H,10,13-15H2,1-2H3/t17-,25-/m1/s1
• InChIKey: GYHRIANKNVALGQ-CRICUBBOSA-N
• XLogP: 6.34
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.54
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667730) is methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c3cccc4-n3c(C)nc4ccc(OCC(F)(F)F)cc43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is GYHRIANKNVALGQ-CRICUBBOSA-N. The full InChI is InChI=1S/C31H25F6N3O6/c1-16-38-22-9-7-19(46-15-30(32,33)34)12-24(22)39(16)23-5-3-4-21-25(14-45-28(21)23)40(29(42)31(35,36)37)18-6-8-20-17(10-27(41)43-2)13-44-26(20)11-18/h3-9,11-12,17,25H,10,13-15H2,1-2H3/t17-,25-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 649.54 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86667730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).