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

C20H21FN4O5 — CID 134148078

IUPACmethyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H21FN4O5/c1-23-7-9-24(10-8-23)17-6-4-14(20(27)30-2)11-16(17)22-19(26)13-3-5-15(21)18(12-13)25(28)29/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyKWVCATVDUJCDJM-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.52
Rot. Bonds5

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

methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 134148078) has the molecular formula C20H21FN4O5 and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID134148078
Molecular FormulaC20H21FN4O5
Molecular Weight416.41 g/mol
Exact Mass416.15
IUPAC Namemethyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H21FN4O5/c1-23-7-9-24(10-8-23)17-6-4-14(20(27)30-2)11-16(17)22-19(26)13-3-5-15(21)18(12-13)25(28)29/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyKWVCATVDUJCDJM-UHFFFAOYSA-N
XLogP2.52
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.52
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-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 134148078) is methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is KWVCATVDUJCDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5/c1-23-7-9-24(10-8-23)17-6-4-14(20(27)30-2)11-16(17)22-19(26)13-3-5-15(21)18(12-13)25(28)29/h3-6,11-12H,7-10H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 416.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 134148078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).