N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide

C27H28FN3O4 — CID 46834459

IUPACN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
SMILESCCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H28FN3O4/c1-6-18-15-20(16(2)3)14-17(4)24(18)29-26(32)22-8-7-9-23(25(22)31(34)35)30(5)27(33)19-10-12-21(28)13-11-19/h7-16H,6H2,1-5H3,(H,29,32)
InChIKeyKTTUSZDCUGXBHA-UHFFFAOYSA-N
MW477.54 g/mol
LogP6.26
Rot. Bonds7

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

N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide (PubChem CID 46834459) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
PubChem CID46834459
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
SMILESCCc1cc(C(C)C)cc(C)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H28FN3O4/c1-6-18-15-20(16(2)3)14-17(4)24(18)29-26(32)22-8-7-9-23(25(22)31(34)35)30(5)27(33)19-10-12-21(28)13-11-19/h7-16H,6H2,1-5H3,(H,29,32)
InChIKeyKTTUSZDCUGXBHA-UHFFFAOYSA-N
XLogP6.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 56.26
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-(2,6-dimethyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide
CID 46833898
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-[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-nitrophenyl)-2-fluorobenzamide
CID 50880326
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
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(2-ethyl-6-methylphenyl)-4-fluoro-2-methylbenzamide
CID 115573702
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
4-ethyl-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880321

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide (CID 46834459) is N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide is CCc1cc(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-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
The InChIKey is KTTUSZDCUGXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-6-18-15-20(16(2)3)14-17(4)24(18)29-26(32)22-8-7-9-23(25(22)31(34)35)30(5)27(33)19-10-12-21(28)13-11-19/h7-16H,6H2,1-5H3,(H,29,32).
What are the key properties of N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide?
N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide has a molecular weight of 477.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methyl-4-propan-2-ylphenyl)-3-[(4-fluorobenzoyl)-methylamino]-2-nitrobenzamide is sourced from PubChem (CID 46834459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).