3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C34H27Cl2F3N4O8 — CID 4151131

About 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4151131) has the molecular formula C34H27Cl2F3N4O8 and a molecular weight of 747.51 g/mol. Its IUPAC name is 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4151131
• Molecular Formula: C34H27Cl2F3N4O8
• Molecular Weight: 747.51 g/mol
• Exact Mass: 746.12
• IUPAC Name: 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(CO)o3)C2C1=O
• InChI: InChI=1S/C34H27Cl2F3N4O8/c35-17-3-1-15(2-4-17)33-22(30(48)43(32(33)50)41-28-23(36)11-16(13-40-28)34(37,38)39)12-21-19(27(33)24-8-5-18(14-44)51-24)6-7-20-26(21)31(49)42(29(20)47)10-9-25(45)46/h1-6,8,11,13,20-22,26-27,44H,7,9-10,12,14H2,(H,40,41)(H,45,46)
• InChIKey: FSUGQSPCLWOXKV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 170.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4151131) is 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc(CO)o3)C2C1=O.

What is the InChIKey of 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The InChIKey is FSUGQSPCLWOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F3N4O8/c35-17-3-1-15(2-4-17)33-22(30(48)43(32(33)50)41-28-23(36)11-16(13-40-28)34(37,38)39)12-21-19(27(33)24-8-5-18(14-44)51-24)6-7-20-26(21)31(49)42(29(20)47)10-9-25(45)46/h1-6,8,11,13,20-22,26-27,44H,7,9-10,12,14H2,(H,40,41)(H,45,46).

What are the key properties of 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 747.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 4151131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).