[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone

C25H27FN2O2 — CID 1212351

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)27-16-18-28(19-17-27)24(29)21-6-4-20(5-7-21)12-15-25(30)13-2-1-3-14-25/h4-11,30H,1-3,13-14,16-19H2
InChIKeyJXQQWENODSXOSB-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.83
Rot. Bonds2

About [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone (PubChem CID 1212351) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
PubChem CID1212351
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone
SMILESO=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)27-16-18-28(19-17-27)24(29)21-6-4-20(5-7-21)12-15-25(30)13-2-1-3-14-25/h4-11,30H,1-3,13-14,16-19H2
InChIKeyJXQQWENODSXOSB-UHFFFAOYSA-N
XLogP3.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzoyl-4-phenylpiperazine
CID 258240
[4-(2-Fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 1321088
1-Benzoyl-4-(2-fluorophenyl)piperazine
CID 2261366
4-Methylphenyl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
CID 807901
N-(2-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1208567
[4-(3-Hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2882698
1-(4-Fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione
CID 2119298
N-(2-(1-benzylpiperidin-4-yl)ethyl)-4-fluoro-N-phenylbenzamide
CID 9979312
N-(2-amino-4-fluorophenyl)-4-[[(3E)-3-[(4-methylphenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
CID 148238899
[4-(4-Fluorophenyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 1105962
Prot-IN-1
CID 690945
(4-Methylphenyl)(4-phenylpiperazin-1-yl)methanone
CID 749125

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone (CID 1212351) is [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone is O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
The InChIKey is JXQQWENODSXOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c26-22-8-10-23(11-9-22)27-16-18-28(19-17-27)24(29)21-6-4-20(5-7-21)12-15-25(30)13-2-1-3-14-25/h4-11,30H,1-3,13-14,16-19H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone has a molecular weight of 406.50 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 1212351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).