methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C21H22ClFN4O5 — CID 134153992

IUPACmethyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc([N+](=O)[O-])c(F)c(C)c2Cl)c1
InChIInChI=1S/C21H22ClFN4O5/c1-12-18(22)14(11-17(19(12)23)27(30)31)20(28)24-15-10-13(21(29)32-3)4-5-16(15)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,24,28)
InChIKeyWFIKFJIEAAJWSY-UHFFFAOYSA-N
MW464.88 g/mol
LogP3.49
Rot. Bonds5

About methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 134153992) has the molecular formula C21H22ClFN4O5 and a molecular weight of 464.88 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID134153992
Molecular FormulaC21H22ClFN4O5
Molecular Weight464.88 g/mol
Exact Mass464.13
IUPAC Namemethyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc([N+](=O)[O-])c(F)c(C)c2Cl)c1
InChIInChI=1S/C21H22ClFN4O5/c1-12-18(22)14(11-17(19(12)23)27(30)31)20(28)24-15-10-13(21(29)32-3)4-5-16(15)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,24,28)
InChIKeyWFIKFJIEAAJWSY-UHFFFAOYSA-N
XLogP3.49
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 134153992) is methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc([N+](=O)[O-])c(F)c(C)c2Cl)c1.
What is the InChIKey of methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is WFIKFJIEAAJWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O5/c1-12-18(22)14(11-17(19(12)23)27(30)31)20(28)24-15-10-13(21(29)32-3)4-5-16(15)26-8-6-25(2)7-9-26/h4-5,10-11H,6-9H2,1-3H3,(H,24,28).
What are the key properties of methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 464.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 134153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).