1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione

C28H37FN2O2 — CID 167573618

IUPAC1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione
SMILESCCC(=O)CCCCCCCC(=O)N1CCN(C(F)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H37FN2O2/c1-2-26(32)18-12-4-3-5-13-19-27(33)30-20-22-31(23-21-30)28(29,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17H,2-5,12-13,18-23H2,1H3
InChIKeyGFTMCZZJGBXWCH-UHFFFAOYSA-N
MW452.61 g/mol
LogP5.71
Rot. Bonds12

About 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione

1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione (PubChem CID 167573618) has the molecular formula C28H37FN2O2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione.

Molecular Properties

Compound Name1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione
PubChem CID167573618
Molecular FormulaC28H37FN2O2
Molecular Weight452.61 g/mol
Exact Mass452.28
IUPAC Name1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione
SMILESCCC(=O)CCCCCCCC(=O)N1CCN(C(F)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H37FN2O2/c1-2-26(32)18-12-4-3-5-13-19-27(33)30-20-22-31(23-21-30)28(29,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17H,2-5,12-13,18-23H2,1H3
InChIKeyGFTMCZZJGBXWCH-UHFFFAOYSA-N
XLogP5.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-difluoro-6-phenylhexan-3-one
CID 116789877
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
CID 126654356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The IUPAC name of 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione (CID 167573618) is 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione.
What is the SMILES notation for 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The canonical SMILES for 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione is CCC(=O)CCCCCCCC(=O)N1CCN(C(F)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The InChIKey is GFTMCZZJGBXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O2/c1-2-26(32)18-12-4-3-5-13-19-27(33)30-20-22-31(23-21-30)28(29,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17H,2-5,12-13,18-23H2,1H3.
What are the key properties of 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione has a molecular weight of 452.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[fluoro(diphenyl)methyl]piperazin-1-yl]undecane-1,9-dione is sourced from PubChem (CID 167573618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).