6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline

C29H29F2N3O — CID 10624311

IUPAC6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
SMILESFc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2N3O/c30-26-8-4-23(5-9-26)29(24-6-10-27(31)11-7-24)35-19-18-33-14-16-34(17-15-33)21-22-3-12-28-25(20-22)2-1-13-32-28/h1-13,20,29H,14-19,21H2
InChIKeyXFEZGNQTHVDGQK-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.44
Rot. Bonds8

About 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline

6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline (PubChem CID 10624311) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
PubChem CID10624311
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline
SMILESFc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H29F2N3O/c30-26-8-4-23(5-9-26)29(24-6-10-27(31)11-7-24)35-19-18-33-14-16-34(17-15-33)21-22-3-12-28-25(20-22)2-1-13-32-28/h1-13,20,29H,14-19,21H2
InChIKeyXFEZGNQTHVDGQK-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 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline (CID 10624311) is 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline is Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is XFEZGNQTHVDGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c30-26-8-4-23(5-9-26)29(24-6-10-27(31)11-7-24)35-19-18-33-14-16-34(17-15-33)21-22-3-12-28-25(20-22)2-1-13-32-28/h1-13,20,29H,14-19,21H2.
What are the key properties of 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline?
6-[[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 6-[[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 10624311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).