methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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

C32H27F6N3O6 — CID 86667678

About methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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-ethyl-4-(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 86667678) has the molecular formula C32H27F6N3O6 and a molecular weight of 663.57 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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-ethyl-4-(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: 86667678
• Molecular Formula: C32H27F6N3O6
• Molecular Weight: 663.57 g/mol
• Exact Mass: 663.18
• IUPAC Name: methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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: CCc1nc2c(OCC(F)(F)F)cccc2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)OC
• InChI: InChI=1S/C32H27F6N3O6/c1-3-26-39-28-21(7-5-9-24(28)47-16-31(33,34)35)41(26)22-8-4-6-20-23(15-46-29(20)22)40(30(43)32(36,37)38)18-10-11-19-17(12-27(42)44-2)14-45-25(19)13-18/h4-11,13,17,23H,3,12,14-16H2,1-2H3/t17-,23-/m1/s1
• InChIKey: FJAXKEMXTZEQGH-UZUQRXQVSA-N
• XLogP: 6.60
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	6.60
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-ethyl-4-(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-ethyl-4-(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 86667678) is methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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-ethyl-4-(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-ethyl-4-(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 CCc1nc2c(OCC(F)(F)F)cccc2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)OC.

What is the InChIKey of methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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 FJAXKEMXTZEQGH-UZUQRXQVSA-N. The full InChI is InChI=1S/C32H27F6N3O6/c1-3-26-39-28-21(7-5-9-24(28)47-16-31(33,34)35)41(26)22-8-4-6-20-23(15-46-29(20)22)40(30(43)32(36,37)38)18-10-11-19-17(12-27(42)44-2)14-45-25(19)13-18/h4-11,13,17,23H,3,12,14-16H2,1-2H3/t17-,23-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(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-ethyl-4-(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 663.57 g/mol, XLogP of 6.60, 8 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-ethyl-4-(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 86667678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).