1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone

C27H35FN4O6 — CID 70804203

IUPAC1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(CF)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C27H35FN4O6/c1-36-23-8-10-25(26(16-23)37-2)30-11-13-31(14-12-30)27(33)18-38-22-6-3-20(4-7-22)29-21-5-9-24(32(34)35)19(15-21)17-28/h5,8-10,15-16,20,22,29H,3-4,6-7,11-14,17-18H2,1-2H3
InChIKeyXZJHIFWLDVJVPV-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.17
Rot. Bonds10

About 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone

1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone (PubChem CID 70804203) has the molecular formula C27H35FN4O6 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone
PubChem CID70804203
Molecular FormulaC27H35FN4O6
Molecular Weight530.60 g/mol
Exact Mass530.25
IUPAC Name1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(CF)c4)CC3)CC2)c(OC)c1
InChIInChI=1S/C27H35FN4O6/c1-36-23-8-10-25(26(16-23)37-2)30-11-13-31(14-12-30)27(33)18-38-22-6-3-20(4-7-22)29-21-5-9-24(32(34)35)19(15-21)17-28/h5,8-10,15-16,20,22,29H,3-4,6-7,11-14,17-18H2,1-2H3
InChIKeyXZJHIFWLDVJVPV-UHFFFAOYSA-N
XLogP4.17
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{4-[4-(2-fluorobenzyl)piperazin-1-yl]phenyl}-2-(4-nitrophenoxy)acetamide
CID 2959437
N1-(2,4-dimethoxyphenyl)-N2-(2-(4-fluorophenyl)-2-morpholinoethyl)oxalamide
CID 18589271
4-[(R)-1-(p-fluorophenyl)-2-(N-2,4-dimethoxyphenylcarbamoylcarbonylamino)ethyl]morpholine
CID 30835458
1-[4-[(4-Fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methoxy-2-nitrophenoxy)ethanone
CID 22264177
1-[4-(3,4-Dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193724
1-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193726
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 44193826
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-ethanone
CID 44193930
1-[4-(2,4-Dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193931
1-[4-[4-(2-Methylpropoxy)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194037
1-[4-(4-Methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194129
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[trans-4-(4-nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-ethanone
CID 44195161

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone (CID 70804203) is 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(CF)c4)CC3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone?
The InChIKey is XZJHIFWLDVJVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O6/c1-36-23-8-10-25(26(16-23)37-2)30-11-13-31(14-12-30)27(33)18-38-22-6-3-20(4-7-22)29-21-5-9-24(32(34)35)19(15-21)17-28/h5,8-10,15-16,20,22,29H,3-4,6-7,11-14,17-18H2,1-2H3.
What are the key properties of 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone?
1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone has a molecular weight of 530.60 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 70804203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).