4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide

C18H16FN5O3 — CID 47983181

IUPAC4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2ccc(-n3ccnc3)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN5O3/c1-20-18(25)13-3-4-15(17(9-13)24(26)27)22-10-12-2-5-16(14(19)8-12)23-7-6-21-11-23/h2-9,11,22H,10H2,1H3,(H,20,25)
InChIKeyQWRNCKFIBHSFAH-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.89
Rot. Bonds6

About 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide

4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide (PubChem CID 47983181) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
PubChem CID47983181
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2ccc(-n3ccnc3)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN5O3/c1-20-18(25)13-3-4-15(17(9-13)24(26)27)22-10-12-2-5-16(14(19)8-12)23-7-6-21-11-23/h2-9,11,22H,10H2,1H3,(H,20,25)
InChIKeyQWRNCKFIBHSFAH-UHFFFAOYSA-N
XLogP2.89
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
CID 47983093
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-imidazol-1-yl-3-nitro-N'-(2,3,4-trifluorophenyl)benzohydrazide
CID 56518476
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
CID 133468719
4-acetamido-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 60584832
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
CID 46454270
1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
3,4-diethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 47799517

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide (CID 47983181) is 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCc2ccc(-n3ccnc3)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is QWRNCKFIBHSFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-20-18(25)13-3-4-15(17(9-13)24(26)27)22-10-12-2-5-16(14(19)8-12)23-7-6-21-11-23/h2-9,11,22H,10H2,1H3,(H,20,25).
What are the key properties of 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide?
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 369.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 47983181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).