1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone

C26H24FN3O5 — CID 59853645

IUPAC1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
InChIInChI=1S/C26H24FN3O5/c1-17(31)19-5-10-25(24(27)15-19)28-11-13-29(14-12-28)26(32)23-16-20(30(33)34)6-9-22(23)18-3-7-21(35-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyKERFOOQUIPTGNG-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.57
Rot. Bonds6

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

1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 59853645) has the molecular formula C26H24FN3O5 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID59853645
Molecular FormulaC26H24FN3O5
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1
InChIInChI=1S/C26H24FN3O5/c1-17(31)19-5-10-25(24(27)15-19)28-11-13-29(14-12-28)26(32)23-16-20(30(33)34)6-9-22(23)18-3-7-21(35-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3
InChIKeyKERFOOQUIPTGNG-UHFFFAOYSA-N
XLogP4.57
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 141113102
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone (CID 59853645) is 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone is COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is KERFOOQUIPTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5/c1-17(31)19-5-10-25(24(27)15-19)28-11-13-29(14-12-28)26(32)23-16-20(30(33)34)6-9-22(23)18-3-7-21(35-2)8-4-18/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 477.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 59853645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).