1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C21H23FN4O4 — CID 18098131

IUPAC1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(F)c1
InChIInChI=1S/C21H23FN4O4/c1-14(27)15-4-6-20(18(22)12-15)24-8-10-25(11-9-24)21(28)17-13-16(26(29)30)5-7-19(17)23(2)3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAELYEMQJWCLVGG-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.96
Rot. Bonds5

About 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 18098131) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID18098131
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(F)c1
InChIInChI=1S/C21H23FN4O4/c1-14(27)15-4-6-20(18(22)12-15)24-8-10-25(11-9-24)21(28)17-13-16(26(29)30)5-7-19(17)23(2)3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyAELYEMQJWCLVGG-UHFFFAOYSA-N
XLogP2.96
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 18098131) is 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is AELYEMQJWCLVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-14(27)15-4-6-20(18(22)12-15)24-8-10-25(11-9-24)21(28)17-13-16(26(29)30)5-7-19(17)23(2)3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 414.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(dimethylamino)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 18098131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).