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

C29H23F4N3O5 — CID 86667720

About methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667720) has the molecular formula C29H23F4N3O5 and a molecular weight of 569.51 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86667720
• Molecular Formula: C29H23F4N3O5
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.16
• IUPAC Name: methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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(F)cc43)ccc21
• InChI: InChI=1S/C29H23F4N3O5/c1-15-34-21-9-6-17(30)11-23(21)35(15)22-5-3-4-20-24(14-41-27(20)22)36(28(38)29(31,32)33)18-7-8-19-16(10-26(37)39-2)13-40-25(19)12-18/h3-9,11-12,16,24H,10,13-14H2,1-2H3/t16-,24-/m1/s1
• InChIKey: DOWCMXJCYSYRQM-VOIUYBSRSA-N
• XLogP: 5.54
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667720) is methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-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(F)cc43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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 DOWCMXJCYSYRQM-VOIUYBSRSA-N. The full InChI is InChI=1S/C29H23F4N3O5/c1-15-34-21-9-6-17(30)11-23(21)35(15)22-5-3-4-20-24(14-41-27(20)22)36(28(38)29(31,32)33)18-7-8-19-16(10-26(37)39-2)13-40-25(19)12-18/h3-9,11-12,16,24H,10,13-14H2,1-2H3/t16-,24-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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-(6-fluoro-2-methylbenzimidazol-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 569.51 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-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 86667720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).