3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide

C20H13BrFN3O4 — CID 112832453

IUPAC3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrFN3O4/c21-14-5-1-3-12(9-14)19(26)23-15-6-2-4-13(10-15)20(27)24-16-7-8-17(22)18(11-16)25(28)29/h1-11H,(H,23,26)(H,24,27)
InChIKeyMREOLJKXOTVYKK-UHFFFAOYSA-N
MW458.24 g/mol
LogP5.00
Rot. Bonds5

About 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide

3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide (PubChem CID 112832453) has the molecular formula C20H13BrFN3O4 and a molecular weight of 458.24 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
PubChem CID112832453
Molecular FormulaC20H13BrFN3O4
Molecular Weight458.24 g/mol
Exact Mass457.01
IUPAC Name3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrFN3O4/c21-14-5-1-3-12(9-14)19(26)23-15-6-2-4-13(10-15)20(27)24-16-7-8-17(22)18(11-16)25(28)29/h1-11H,(H,23,26)(H,24,27)
InChIKeyMREOLJKXOTVYKK-UHFFFAOYSA-N
XLogP5.00
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 55.00
H-Bond Donors ≤ 52
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

3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3611038
3-(chloromethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43346938
N-(3-bromophenyl)-3-fluoro-4-methyl-5-nitrobenzamide
CID 46487800
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
6-bromo-N-(4-fluoro-3-nitrophenyl)pyridine-2-carboxamide
CID 103874165
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
4-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 43708425
N-(4-fluoro-3-nitrophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55984370

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide (CID 112832453) is 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide is O=C(Nc1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide?
The InChIKey is MREOLJKXOTVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O4/c21-14-5-1-3-12(9-14)19(26)23-15-6-2-4-13(10-15)20(27)24-16-7-8-17(22)18(11-16)25(28)29/h1-11H,(H,23,26)(H,24,27).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide?
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide has a molecular weight of 458.24 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide is sourced from PubChem (CID 112832453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).