3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide

C44H52F3IN4O11 — CID 163543056

IUPAC3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(CCCOCCOCCOCCOCCOCCCCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O
InChIInChI=1S/C44H52F3IN4O11/c1-51-38(53)15-14-37(44(51)57)52-42(55)31-10-8-29(27-33(31)43(52)56)7-6-17-59-20-22-61-24-26-62-25-23-60-21-19-58-16-4-2-3-5-18-63-50-41(54)32-11-12-34(45)39(47)40(32)49-36-13-9-30(48)28-35(36)46/h8-13,27-28,37,49H,2-7,14-26H2,1H3,(H,50,54)
InChIKeyFCSWLMOFDUNRLG-UHFFFAOYSA-N
MW996.81 g/mol
LogP6.13
Rot. Bonds28

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide (PubChem CID 163543056) has the molecular formula C44H52F3IN4O11 and a molecular weight of 996.81 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide
PubChem CID163543056
Molecular FormulaC44H52F3IN4O11
Molecular Weight996.81 g/mol
Exact Mass996.26
IUPAC Name3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(CCCOCCOCCOCCOCCOCCCCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O
InChIInChI=1S/C44H52F3IN4O11/c1-51-38(53)15-14-37(44(51)57)52-42(55)31-10-8-29(27-33(31)43(52)56)7-6-17-59-20-22-61-24-26-62-25-23-60-21-19-58-16-4-2-3-5-18-63-50-41(54)32-11-12-34(45)39(47)40(32)49-36-13-9-30(48)28-35(36)46/h8-13,27-28,37,49H,2-7,14-26H2,1H3,(H,50,54)
InChIKeyFCSWLMOFDUNRLG-UHFFFAOYSA-N
XLogP6.13
TPSA171.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.81
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide (CID 163543056) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide is CN1C(=O)CCC(N2C(=O)c3ccc(CCCOCCOCCOCCOCCOCCCCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide?
The InChIKey is FCSWLMOFDUNRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F3IN4O11/c1-51-38(53)15-14-37(44(51)57)52-42(55)31-10-8-29(27-33(31)43(52)56)7-6-17-59-20-22-61-24-26-62-25-23-60-21-19-58-16-4-2-3-5-18-63-50-41(54)32-11-12-34(45)39(47)40(32)49-36-13-9-30(48)28-35(36)46/h8-13,27-28,37,49H,2-7,14-26H2,1H3,(H,50,54).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide?
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide has a molecular weight of 996.81 g/mol, XLogP of 6.13, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-[6-[2-[2-[2-[2-[3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexoxy]benzamide is sourced from PubChem (CID 163543056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).