1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone

C20H22FN3O4 — CID 9340174

IUPAC1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22FN3O4/c1-14(25)15-3-5-18(19(12-15)24(26)27)23-9-7-22(8-10-23)13-16-11-17(21)4-6-20(16)28-2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHIBRAUJFLADEOP-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.27
Rot. Bonds6

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

1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 9340174) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
PubChem CID9340174
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(F)cc1CN1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22FN3O4/c1-14(25)15-3-5-18(19(12-15)24(26)27)23-9-7-22(8-10-23)13-16-11-17(21)4-6-20(16)28-2/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHIBRAUJFLADEOP-UHFFFAOYSA-N
XLogP3.27
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.27
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-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
1-[3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8691222
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (CID 9340174) is 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is COc1ccc(F)cc1CN1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is HIBRAUJFLADEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-14(25)15-3-5-18(19(12-15)24(26)27)23-9-7-22(8-10-23)13-16-11-17(21)4-6-20(16)28-2/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 387.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9340174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).