5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide

C23H20ClFN4O4 — CID 42747594

IUPAC5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN4O4/c1-28(2)21-10-7-16(27-23(31)18-9-8-17(29(32)33)12-20(18)24)11-19(21)22(30)26-13-14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRRQPZAIXWLHFGU-UHFFFAOYSA-N
MW470.89 g/mol
LogP4.64
Rot. Bonds7

About 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide

5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42747594) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42747594
Molecular FormulaC23H20ClFN4O4
Molecular Weight470.89 g/mol
Exact Mass470.12
IUPAC Name5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H20ClFN4O4/c1-28(2)21-10-7-16(27-23(31)18-9-8-17(29(32)33)12-20(18)24)11-19(21)22(30)26-13-14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRRQPZAIXWLHFGU-UHFFFAOYSA-N
XLogP4.64
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-chloro-N-[2-(dimethylamino)pyrimidin-5-yl]-4-nitrobenzamide
CID 122298152
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide (CID 42747594) is 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide is CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is RRQPZAIXWLHFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c1-28(2)21-10-7-16(27-23(31)18-9-8-17(29(32)33)12-20(18)24)11-19(21)22(30)26-13-14-3-5-15(25)6-4-14/h3-12H,13H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide?
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 470.89 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrobenzoyl)amino]-2-(dimethylamino)-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42747594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).