1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one

C20H19F2N3O4 — CID 2230746

IUPAC1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1
InChIInChI=1S/C20H19F2N3O4/c1-2-19(26)13-3-6-18(17(22)11-13)23-7-9-24(10-8-23)20(27)15-12-14(25(28)29)4-5-16(15)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyUJVJZJFSZDJIPD-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.43
Rot. Bonds5

About 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one

1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one (PubChem CID 2230746) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one
PubChem CID2230746
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1
InChIInChI=1S/C20H19F2N3O4/c1-2-19(26)13-3-6-18(17(22)11-13)23-7-9-24(10-8-23)20(27)15-12-14(25(28)29)4-5-16(15)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyUJVJZJFSZDJIPD-UHFFFAOYSA-N
XLogP3.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one (CID 2230746) is 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is UJVJZJFSZDJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c1-2-19(26)13-3-6-18(17(22)11-13)23-7-9-24(10-8-23)20(27)15-12-14(25(28)29)4-5-16(15)21/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one?
1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 403.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 2230746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).