N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide

C26H26FN3O4 — CID 46833898

IUPACN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
SMILESCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H26FN3O4/c1-15(2)19-13-16(3)23(17(4)14-19)28-25(31)21-7-6-8-22(24(21)30(33)34)29(5)26(32)18-9-11-20(27)12-10-18/h6-15H,1-5H3,(H,28,31)
InChIKeyYBWZJYIFAKEBJG-UHFFFAOYSA-N
MW463.51 g/mol
LogP6.00
Rot. Bonds6

About N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide

N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide (PubChem CID 46833898) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
PubChem CID46833898
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
SMILESCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H26FN3O4/c1-15(2)19-13-16(3)23(17(4)14-19)28-25(31)21-7-6-8-22(24(21)30(33)34)29(5)26(32)18-9-11-20(27)12-10-18/h6-15H,1-5H3,(H,28,31)
InChIKeyYBWZJYIFAKEBJG-UHFFFAOYSA-N
XLogP6.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46834459
N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
CID 46833899
2-chloro-N-[3-[(2,6-dimethyl-4-propan-2-ylphenyl)carbamoyl]-2-nitrophenyl]-N-methylpyridine-3-carboxamide
CID 46834182
N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
CID 46834741
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 163687487
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
3-amino-N-(5-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 115548339
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
N-(2-fluoro-4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 64793485

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide (CID 46833898) is N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide.
What is the SMILES notation for N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The canonical SMILES for N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide is Cc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The InChIKey is YBWZJYIFAKEBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-15(2)19-13-16(3)23(17(4)14-19)28-25(31)21-7-6-8-22(24(21)30(33)34)29(5)26(32)18-9-11-20(27)12-10-18/h6-15H,1-5H3,(H,28,31).
What are the key properties of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide has a molecular weight of 463.51 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide is sourced from PubChem (CID 46833898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).