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

C27H35FN4O5 — CID 88983822

IUPAC1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H35FN4O5/c1-35-25-10-6-22(16-26(25)36-2)31-11-13-32(14-12-31)27(33)18-37-23-7-3-20(4-8-23)29-21-5-9-24(30-34)19(15-21)17-28/h5-6,9-10,15-16,20,23,29H,3-4,7-8,11-14,17-18H2,1-2H3
InChIKeyFWCCOPNMFSMJHO-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.66
Rot. Bonds10

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

1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone (PubChem CID 88983822) has the molecular formula C27H35FN4O5 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
PubChem CID88983822
Molecular FormulaC27H35FN4O5
Molecular Weight514.60 g/mol
Exact Mass514.26
IUPAC Name1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1OC
InChIInChI=1S/C27H35FN4O5/c1-35-25-10-6-22(16-26(25)36-2)31-11-13-32(14-12-31)27(33)18-37-23-7-3-20(4-8-23)29-21-5-9-24(30-34)19(15-21)17-28/h5-6,9-10,15-16,20,23,29H,3-4,7-8,11-14,17-18H2,1-2H3
InChIKeyFWCCOPNMFSMJHO-UHFFFAOYSA-N
XLogP4.66
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone (CID 88983822) is 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(N=O)c(CF)c4)CC3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The InChIKey is FWCCOPNMFSMJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O5/c1-35-25-10-6-22(16-26(25)36-2)31-11-13-32(14-12-31)27(33)18-37-23-7-3-20(4-8-23)29-21-5-9-24(30-34)19(15-21)17-28/h5-6,9-10,15-16,20,23,29H,3-4,7-8,11-14,17-18H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone has a molecular weight of 514.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 88983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).