3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline

C29H29F2N3O — CID 10552447

IUPAC3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
SMILESFc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2N3O/c30-26-9-5-23(6-10-26)29(24-7-11-27(31)12-8-24)35-18-17-33-13-15-34(16-14-33)21-22-19-25-3-1-2-4-28(25)32-20-22/h1-12,19-20,29H,13-18,21H2
InChIKeyXBTOAXDXEWFSSU-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.44
Rot. Bonds8

About 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline

3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline (PubChem CID 10552447) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
PubChem CID10552447
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
SMILESFc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2N3O/c30-26-9-5-23(6-10-26)29(24-7-11-27(31)12-8-24)35-18-17-33-13-15-34(16-14-33)21-22-19-25-3-1-2-4-28(25)32-20-22/h1-12,19-20,29H,13-18,21H2
InChIKeyXBTOAXDXEWFSSU-UHFFFAOYSA-N
XLogP5.44
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline (CID 10552447) is 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline is Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is XBTOAXDXEWFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c30-26-9-5-23(6-10-26)29(24-7-11-27(31)12-8-24)35-18-17-33-13-15-34(16-14-33)21-22-19-25-3-1-2-4-28(25)32-20-22/h1-12,19-20,29H,13-18,21H2.
What are the key properties of 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 473.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 10552447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).