1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one

C26H41FN2O2 — CID 118486319

IUPAC1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one
SMILESCOCCCC(=O)CCCC1CCC(CCN2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C26H41FN2O2/c1-31-21-5-8-24(30)7-4-6-22-11-13-23(14-12-22)15-16-28-17-19-29(20-18-28)26-10-3-2-9-25(26)27/h2-3,9-10,22-23H,4-8,11-21H2,1H3
InChIKeyASGCZYYVZCDMAU-UHFFFAOYSA-N
MW432.62 g/mol
LogP5.31
Rot. Bonds12

About 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one

1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one (PubChem CID 118486319) has the molecular formula C26H41FN2O2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one.

Molecular Properties

Compound Name1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one
PubChem CID118486319
Molecular FormulaC26H41FN2O2
Molecular Weight432.62 g/mol
Exact Mass432.32
IUPAC Name1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one
SMILESCOCCCC(=O)CCCC1CCC(CCN2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C26H41FN2O2/c1-31-21-5-8-24(30)7-4-6-22-11-13-23(14-12-22)15-16-28-17-19-29(20-18-28)26-10-3-2-9-25(26)27/h2-3,9-10,22-23H,4-8,11-21H2,1H3
InChIKeyASGCZYYVZCDMAU-UHFFFAOYSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 68812324
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexylidene]propan-2-one
CID 24781798
7-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-oxoheptanenitrile
CID 147708234
5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide
CID 123618863
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947
2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
CID 90900812
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
2-[4-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
CID 91366186
1-(2-cyclohexylethyl)-4-(2,3-difluorophenyl)piperazine
CID 91353015
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one?
The IUPAC name of 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one (CID 118486319) is 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one.
What is the SMILES notation for 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one?
The canonical SMILES for 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one is COCCCC(=O)CCCC1CCC(CCN2CCN(c3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one?
The InChIKey is ASGCZYYVZCDMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41FN2O2/c1-31-21-5-8-24(30)7-4-6-22-11-13-23(14-12-22)15-16-28-17-19-29(20-18-28)26-10-3-2-9-25(26)27/h2-3,9-10,22-23H,4-8,11-21H2,1H3.
What are the key properties of 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one?
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one has a molecular weight of 432.62 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-7-methoxyheptan-4-one is sourced from PubChem (CID 118486319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).