1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione

C28H36F2N2O2 — CID 167537731

IUPAC1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione
SMILESCCC(=O)CCCCCCCC(=O)N1CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIInChI=1S/C28H36F2N2O2/c1-2-22(33)12-6-4-3-5-7-17-27(34)31-18-20-32(21-19-31)28(23-13-8-10-15-25(23)29)24-14-9-11-16-26(24)30/h8-11,13-16,28H,2-7,12,17-21H2,1H3
InChIKeyATNMBFCHSCMRJH-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.91
Rot. Bonds12

About 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione

1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione (PubChem CID 167537731) has the molecular formula C28H36F2N2O2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione.

Molecular Properties

Compound Name1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione
PubChem CID167537731
Molecular FormulaC28H36F2N2O2
Molecular Weight470.60 g/mol
Exact Mass470.27
IUPAC Name1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione
SMILESCCC(=O)CCCCCCCC(=O)N1CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIInChI=1S/C28H36F2N2O2/c1-2-22(33)12-6-4-3-5-7-17-27(34)31-18-20-32(21-19-31)28(23-13-8-10-15-25(23)29)24-14-9-11-16-26(24)30/h8-11,13-16,28H,2-7,12,17-21H2,1H3
InChIKeyATNMBFCHSCMRJH-UHFFFAOYSA-N
XLogP5.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The IUPAC name of 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione (CID 167537731) is 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione.
What is the SMILES notation for 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The canonical SMILES for 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione is CCC(=O)CCCCCCCC(=O)N1CCN(C(c2ccccc2F)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
The InChIKey is ATNMBFCHSCMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O2/c1-2-22(33)12-6-4-3-5-7-17-27(34)31-18-20-32(21-19-31)28(23-13-8-10-15-25(23)29)24-14-9-11-16-26(24)30/h8-11,13-16,28H,2-7,12,17-21H2,1H3.
What are the key properties of 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione?
1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione has a molecular weight of 470.60 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-fluorophenyl)methyl]piperazin-1-yl]undecane-1,9-dione is sourced from PubChem (CID 167537731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).