N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide

C66H44F6N6O7 — CID 58443995

IUPACN-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)n5c-6nc6ccc(-c7ccc8nc9n(c8c7)C(=O)c7cc(C(C)(c8ccc(C)c(C)c8)C(F)(F)F)ccc7-9)cc65)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C66H44F6N6O7/c1-33-7-10-39(27-34(33)2)63(5,65(67,68)69)40-11-22-47-50(30-40)61(83)77-55-28-37(8-25-53(55)73-57(47)77)38-9-26-54-56(29-38)78-58(74-54)48-23-12-41(31-51(48)62(78)84)64(6,66(70,71)72)42-13-24-49-52(32-42)60(82)76(59(49)81)44-16-20-46(21-17-44)85-45-18-14-43(15-19-45)75(35(3)79)36(4)80/h7-32H,1-6H3
InChIKeyARYHUSHOYJHVNP-UHFFFAOYSA-N
MW1147.10 g/mol
LogP14.24
Rot. Bonds9

About N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide

N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide (PubChem CID 58443995) has the molecular formula C66H44F6N6O7 and a molecular weight of 1147.10 g/mol. Its IUPAC name is N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide
PubChem CID58443995
Molecular FormulaC66H44F6N6O7
Molecular Weight1147.10 g/mol
Exact Mass1146.32
IUPAC NameN-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)n5c-6nc6ccc(-c7ccc8nc9n(c8c7)C(=O)c7cc(C(C)(c8ccc(C)c(C)c8)C(F)(F)F)ccc7-9)cc65)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C66H44F6N6O7/c1-33-7-10-39(27-34(33)2)63(5,65(67,68)69)40-11-22-47-50(30-40)61(83)77-55-28-37(8-25-53(55)73-57(47)77)38-9-26-54-56(29-38)78-58(74-54)48-23-12-41(31-51(48)62(78)84)64(6,66(70,71)72)42-13-24-49-52(32-42)60(82)76(59(49)81)44-16-20-46(21-17-44)85-45-18-14-43(15-19-45)75(35(3)79)36(4)80/h7-32H,1-6H3
InChIKeyARYHUSHOYJHVNP-UHFFFAOYSA-N
XLogP14.24
TPSA153.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.10
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide?
The IUPAC name of N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide (CID 58443995) is N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide.
What is the SMILES notation for N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide?
The canonical SMILES for N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide is CC(=O)N(C(C)=O)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)n5c-6nc6ccc(-c7ccc8nc9n(c8c7)C(=O)c7cc(C(C)(c8ccc(C)c(C)c8)C(F)(F)F)ccc7-9)cc65)C(F)(F)F)cc4C3=O)cc2)cc1.
What is the InChIKey of N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide?
The InChIKey is ARYHUSHOYJHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F6N6O7/c1-33-7-10-39(27-34(33)2)63(5,65(67,68)69)40-11-22-47-50(30-40)61(83)77-55-28-37(8-25-53(55)73-57(47)77)38-9-26-54-56(29-38)78-58(74-54)48-23-12-41(31-51(48)62(78)84)64(6,66(70,71)72)42-13-24-49-52(32-42)60(82)76(59(49)81)44-16-20-46(21-17-44)85-45-18-14-43(15-19-45)75(35(3)79)36(4)80/h7-32H,1-6H3.
What are the key properties of N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide?
N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide has a molecular weight of 1147.10 g/mol, XLogP of 14.24, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[4-[5-[2-[8-[2-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-11-oxoisoindolo[2,1-a]benzimidazol-8-yl]-11-oxoisoindolo[2,1-a]benzimidazol-2-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]acetamide is sourced from PubChem (CID 58443995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).