2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C18H18ClFN4O3 — CID 71717062

IUPAC2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O3/c1-22-6-8-23(9-7-22)17-5-3-13(24(26)27)11-16(17)21-18(25)14-4-2-12(20)10-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyWYHSEIRNBDYXNL-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.39
Rot. Bonds4

About 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 71717062) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID71717062
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O3/c1-22-6-8-23(9-7-22)17-5-3-13(24(26)27)11-16(17)21-18(25)14-4-2-12(20)10-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25)
InChIKeyWYHSEIRNBDYXNL-UHFFFAOYSA-N
XLogP3.39
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
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'}

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Related Compounds

Filastatin
CID 2911546
(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
2-Chloro-4-fluoro-3-methyl-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 70679466
2-chloro-4,5-difluoro-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzamide
CID 2889488
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
(4-Fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887815
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170
Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 16038217
2-Chloro-4-fluoro-N-[3-(1-methyl-piperidin-4-yl)-2,3-dihydro-1H-benzoimidazol-5-yl]-benzamide
CID 44395930
2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]-5-nitrobenzamide
CID 127049252
2-Chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 592056
1-Benzoyl-4-[4-fluoro-2-nitro-5-(1-piperidinyl)phenyl]piperazine
CID 2877723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 71717062) is 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is WYHSEIRNBDYXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-22-6-8-23(9-7-22)17-5-3-13(24(26)27)11-16(17)21-18(25)14-4-2-12(20)10-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,21,25).
What are the key properties of 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 392.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 71717062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).