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

C27H24F3N3O5 — CID 86667630

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

methyl 2-[(3S)-6-[[7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667630) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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-[[7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86667630
• Molecular Formula: C27H24F3N3O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.17
• IUPAC Name: methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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)C3COc4c(Nc5ccccc5N)cccc43)ccc21
• InChI: InChI=1S/C27H24F3N3O5/c1-36-24(34)11-15-13-37-23-12-16(9-10-17(15)23)33(26(35)27(28,29)30)22-14-38-25-18(22)5-4-8-21(25)32-20-7-3-2-6-19(20)31/h2-10,12,15,22,32H,11,13-14,31H2,1H3/t15-,22?/m1/s1
• InChIKey: ORFUVDGHNVVTRZ-JGHKVMFLSA-N
• XLogP: 5.08
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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-[[7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667630) is methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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-[[7-(2-aminoanilino)-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-[[7-(2-aminoanilino)-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)C3COc4c(Nc5ccccc5N)cccc43)ccc21.

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

The InChIKey is ORFUVDGHNVVTRZ-JGHKVMFLSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-36-24(34)11-15-13-37-23-12-16(9-10-17(15)23)33(26(35)27(28,29)30)22-14-38-25-18(22)5-4-8-21(25)32-20-7-3-2-6-19(20)31/h2-10,12,15,22,32H,11,13-14,31H2,1H3/t15-,22?/m1/s1.

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

methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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 527.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[7-(2-aminoanilino)-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 86667630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).