1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone

C26H31ClFN3O3 — CID 88983947

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H31ClFN3O3/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(32)17-34-24-8-5-22(6-9-24)29-23-7-10-25(30-33)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2
InChIKeyXWBIRRNQVXCMEJ-UHFFFAOYSA-N
MW488.00 g/mol
LogP6.35
Rot. Bonds8

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone (PubChem CID 88983947) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
PubChem CID88983947
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF
InChIInChI=1S/C26H31ClFN3O3/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(32)17-34-24-8-5-22(6-9-24)29-23-7-10-25(30-33)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2
InChIKeyXWBIRRNQVXCMEJ-UHFFFAOYSA-N
XLogP6.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone with MolForge

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanethione
CID 88983840
2-(fluoromethyl)-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
CID 70804082
4-[4-[2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyacetyl]-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88984068
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-(3,4-dimethylanilino)cyclohexyl]oxyethanone
CID 58118077
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 88983886
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione
CID 58118198
2-(fluoromethyl)-4-[[4-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804205
2-[4-[3-(fluoromethyl)-4-(trifluoromethoxy)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88983884
1-[4-[4-nitroso-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-1-one
CID 88872977
2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 147284006
2-(fluoromethyl)-4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 70804157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone (CID 88983947) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone is O=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Cl)cc4)CC3)CC2)cc1CF.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
The InChIKey is XWBIRRNQVXCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c27-21-3-1-18(2-4-21)19-11-13-31(14-12-19)26(32)17-34-24-8-5-22(6-9-24)29-23-7-10-25(30-33)20(15-23)16-28/h1-4,7,10,15,19,22,24,29H,5-6,8-9,11-14,16-17H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone?
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone has a molecular weight of 488.00 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-[4-[3-(fluoromethyl)-4-nitrosoanilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 88983947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).