N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide

C27H26F3N3O4 — CID 46833899

IUPACN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
SMILESCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C27H26F3N3O4/c1-15(2)18-13-16(3)23(17(4)14-18)31-25(34)20-10-8-12-22(24(20)33(36)37)32(5)26(35)19-9-6-7-11-21(19)27(28,29)30/h6-15H,1-5H3,(H,31,34)
InChIKeyLALUJYKELXHNNZ-UHFFFAOYSA-N
MW513.52 g/mol
LogP6.88
Rot. Bonds6

About N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide

N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide (PubChem CID 46833899) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
PubChem CID46833899
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC NameN-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
SMILESCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C27H26F3N3O4/c1-15(2)18-13-16(3)23(17(4)14-18)31-25(34)20-10-8-12-22(24(20)33(36)37)32(5)26(35)19-9-6-7-11-21(19)27(28,29)30/h6-15H,1-5H3,(H,31,34)
InChIKeyLALUJYKELXHNNZ-UHFFFAOYSA-N
XLogP6.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 56.88
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-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide
CID 46834741
N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46833898
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-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46834459
2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 7899789
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(trifluoromethyl)benzamide
CID 27783992
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 139713740
N-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The IUPAC name of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide (CID 46833899) is N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide.
What is the SMILES notation for N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The canonical SMILES for N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide is Cc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccccc2C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
The InChIKey is LALUJYKELXHNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-15(2)18-13-16(3)23(17(4)14-18)31-25(34)20-10-8-12-22(24(20)33(36)37)32(5)26(35)19-9-6-7-11-21(19)27(28,29)30/h6-15H,1-5H3,(H,31,34).
What are the key properties of N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide?
N-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide has a molecular weight of 513.52 g/mol, XLogP of 6.88, 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-[methyl-[2-(trifluoromethyl)benzoyl]amino]-2-nitrobenzamide is sourced from PubChem (CID 46833899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).