1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

C32H40F2N2O3 — CID 10187118

IUPAC1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C32H40F2N2O3/c1-37-30-21-24(22-31(38-2)32(30)39-3)23-36-19-17-35(18-20-36)16-6-4-5-7-29(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h8-15,21-22,29H,4-7,16-20,23H2,1-3H3
InChIKeyFSLMXULFVDTVHG-UHFFFAOYSA-N
MW538.68 g/mol
LogP6.50
Rot. Bonds13

About 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (PubChem CID 10187118) has the molecular formula C32H40F2N2O3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
PubChem CID10187118
Molecular FormulaC32H40F2N2O3
Molecular Weight538.68 g/mol
Exact Mass538.30
IUPAC Name1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C32H40F2N2O3/c1-37-30-21-24(22-31(38-2)32(30)39-3)23-36-19-17-35(18-20-36)16-6-4-5-7-29(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h8-15,21-22,29H,4-7,16-20,23H2,1-3H3
InChIKeyFSLMXULFVDTVHG-UHFFFAOYSA-N
XLogP6.50
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
N-[(3S,4S)-1-[4,4-bis(4-fluorophenyl)butyl]-3-methoxypiperidin-4-yl]-3,4,5-trimethoxybenzamide;hydrate;hydrochloride
CID 67914589
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 602534
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 19005869
1-[5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 69180728
1-[(E)-5-(4-fluorophenyl)pent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546820
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine (CID 10187118) is 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
The InChIKey is FSLMXULFVDTVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O3/c1-37-30-21-24(22-31(38-2)32(30)39-3)23-36-19-17-35(18-20-36)16-6-4-5-7-29(25-8-12-27(33)13-9-25)26-10-14-28(34)15-11-26/h8-15,21-22,29H,4-7,16-20,23H2,1-3H3.
What are the key properties of 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine?
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine has a molecular weight of 538.68 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 10187118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).