4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide

C55H50F8N6O5 — CID 162201657

IUPAC4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2cc(F)c(/N=N/c3c(F)cc(C(=O)C(C)(C)C)cc3F)c(F)c2)cc1.CC(C)(C)Cc1cc(F)c(/N=N/c2c(F)cc(NC(=O)c3ccc(C(=O)C(C)(C)C)cc3)cc2F)c(F)c1
InChIInChI=1S/C29H29F4N3O2.C26H21F4N3O3/c1-28(2,3)15-16-11-20(30)24(21(31)12-16)35-36-25-22(32)13-19(14-23(25)33)34-27(38)18-9-7-17(8-10-18)26(37)29(4,5)6;1-13(34)14-5-7-15(8-6-14)25(36)31-17-11-20(29)23(21(30)12-17)33-32-22-18(27)9-16(10-19(22)28)24(35)26(2,3)4/h7-14H,15H2,1-6H3,(H,34,38);5-12H,1-4H3,(H,31,36)/b36-35+;33-32+
InChIKeyZRQYSOQLFLRXLO-GBXJYSSNSA-N
MW1027.03 g/mol
LogP16.07
Rot. Bonds12

About 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide

4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide (PubChem CID 162201657) has the molecular formula C55H50F8N6O5 and a molecular weight of 1027.03 g/mol. Its IUPAC name is 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide
PubChem CID162201657
Molecular FormulaC55H50F8N6O5
Molecular Weight1027.03 g/mol
Exact Mass1026.37
IUPAC Name4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2cc(F)c(/N=N/c3c(F)cc(C(=O)C(C)(C)C)cc3F)c(F)c2)cc1.CC(C)(C)Cc1cc(F)c(/N=N/c2c(F)cc(NC(=O)c3ccc(C(=O)C(C)(C)C)cc3)cc2F)c(F)c1
InChIInChI=1S/C29H29F4N3O2.C26H21F4N3O3/c1-28(2,3)15-16-11-20(30)24(21(31)12-16)35-36-25-22(32)13-19(14-23(25)33)34-27(38)18-9-7-17(8-10-18)26(37)29(4,5)6;1-13(34)14-5-7-15(8-6-14)25(36)31-17-11-20(29)23(21(30)12-17)33-32-22-18(27)9-16(10-19(22)28)24(35)26(2,3)4/h7-14H,15H2,1-6H3,(H,34,38);5-12H,1-4H3,(H,31,36)/b36-35+;33-32+
InChIKeyZRQYSOQLFLRXLO-GBXJYSSNSA-N
XLogP16.07
TPSA158.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.03
LogP ≤ 516.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide with MolForge

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Related Compounds

1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 48846340
N-(3,4-difluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 9165699
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
1-N,3-N-bis[4-(tert-butylamino)phenyl]-5-(2,2-dimethylpropanoyl)benzene-1,3-dicarboxamide
CID 159489703
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-(3-fluoro-4-methylphenyl)benzamide
CID 34228029
5-acetyl-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 118684023

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide?
The IUPAC name of 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide (CID 162201657) is 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide.
What is the SMILES notation for 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide?
The canonical SMILES for 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide is CC(=O)c1ccc(C(=O)Nc2cc(F)c(/N=N/c3c(F)cc(C(=O)C(C)(C)C)cc3F)c(F)c2)cc1.CC(C)(C)Cc1cc(F)c(/N=N/c2c(F)cc(NC(=O)c3ccc(C(=O)C(C)(C)C)cc3)cc2F)c(F)c1.
What is the InChIKey of 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide?
The InChIKey is ZRQYSOQLFLRXLO-GBXJYSSNSA-N. The full InChI is InChI=1S/C29H29F4N3O2.C26H21F4N3O3/c1-28(2,3)15-16-11-20(30)24(21(31)12-16)35-36-25-22(32)13-19(14-23(25)33)34-27(38)18-9-7-17(8-10-18)26(37)29(4,5)6;1-13(34)14-5-7-15(8-6-14)25(36)31-17-11-20(29)23(21(30)12-17)33-32-22-18(27)9-16(10-19(22)28)24(35)26(2,3)4/h7-14H,15H2,1-6H3,(H,34,38);5-12H,1-4H3,(H,31,36)/b36-35+;33-32+.
What are the key properties of 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide?
4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide has a molecular weight of 1027.03 g/mol, XLogP of 16.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[[4-(2,2-dimethylpropanoyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide;4-(2,2-dimethylpropanoyl)-N-[4-[[4-(2,2-dimethylpropyl)-2,6-difluorophenyl]diazenyl]-3,5-difluorophenyl]benzamide is sourced from PubChem (CID 162201657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).