(E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)

C46H46F6I2N6O8 — CID 175892848

About (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)

(E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone) (PubChem CID 175892848) has the molecular formula C46H46F6I2N6O8 and a molecular weight of 1178.70 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)
• PubChem CID: 175892848
• Molecular Formula: C46H46F6I2N6O8
• Molecular Weight: 1178.70 g/mol
• Exact Mass: 1178.14
• IUPAC Name: (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)
• SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(N2CCCCC2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(N2CCCCC2)C1
• InChI: InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-15-6-5-14(19(18(15)24)26-17-7-4-13(25)10-16(17)23)20(29)27-11-21(30,12-27)28-8-2-1-3-9-28;5-3(6)1-2-4(7)8/h2*4-7,10,26,30H,1-3,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: LLWOQJRVGANMPI-WXXKFALUSA-N
• XLogP: 7.88
• TPSA: 186.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.70
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)?

The IUPAC name of (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone) (CID 175892848) is (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone).

What is the SMILES notation for (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)?

The canonical SMILES for (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone) is O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(N2CCCCC2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(N2CCCCC2)C1.

What is the InChIKey of (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)?

The InChIKey is LLWOQJRVGANMPI-WXXKFALUSA-N. The full InChI is InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-15-6-5-14(19(18(15)24)26-17-7-4-13(25)10-16(17)23)20(29)27-11-21(30,12-27)28-8-2-1-3-9-28;5-3(6)1-2-4(7)8/h2*4-7,10,26,30H,1-3,8-9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone)?

(E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone) has a molecular weight of 1178.70 g/mol, XLogP of 7.88, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-1-ylazetidin-1-yl)methanone) is sourced from PubChem (CID 175892848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).