2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C19H20ClFN4O3 — CID 70679466

IUPAC2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyQHWMIGPLLWYRIR-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.70
Rot. Bonds4

About 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 70679466) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID70679466
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26)
InChIKeyQHWMIGPLLWYRIR-UHFFFAOYSA-N
XLogP3.70
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.70
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

2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170
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
(3-Chlorophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2906201
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 2960286
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 2960577
2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 3645950
2-chloro-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 71717062
4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 71717063
3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127045996
3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-5-(trifluoromethyl)benzamide
CID 127045997

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 70679466) is 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is QHWMIGPLLWYRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-12-15(21)5-4-14(18(12)20)19(26)22-16-11-13(25(27)28)3-6-17(16)24-9-7-23(2)8-10-24/h3-6,11H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 406.85 g/mol, XLogP of 3.70, 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-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 70679466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).