2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride

C34H38Cl2F2N4 — CID 19915758

IUPAC2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(=C2CCN(CCCN3CCN(c4ccc5ccccc5n4)CC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H36F2N4.2ClH/c35-30-11-6-27(7-12-30)34(28-8-13-31(36)14-9-28)29-16-20-38(21-17-29)18-3-19-39-22-24-40(25-23-39)33-15-10-26-4-1-2-5-32(26)37-33;;/h1-2,4-15H,3,16-25H2;2*1H
InChIKeyOZZHGYWVIZDSGJ-UHFFFAOYSA-N
MW611.61 g/mol
LogP7.47
Rot. Bonds7

About 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride

2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride (PubChem CID 19915758) has the molecular formula C34H38Cl2F2N4 and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride
PubChem CID19915758
Molecular FormulaC34H38Cl2F2N4
Molecular Weight611.61 g/mol
Exact Mass610.24
IUPAC Name2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(=C2CCN(CCCN3CCN(c4ccc5ccccc5n4)CC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H36F2N4.2ClH/c35-30-11-6-27(7-12-30)34(28-8-13-31(36)14-9-28)29-16-20-38(21-17-29)18-3-19-39-22-24-40(25-23-39)33-15-10-26-4-1-2-5-32(26)37-33;;/h1-2,4-15H,3,16-25H2;2*1H
InChIKeyOZZHGYWVIZDSGJ-UHFFFAOYSA-N
XLogP7.47
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride?
The IUPAC name of 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride (CID 19915758) is 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride.
What is the SMILES notation for 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride?
The canonical SMILES for 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride is Cl.Cl.Fc1ccc(C(=C2CCN(CCCN3CCN(c4ccc5ccccc5n4)CC3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride?
The InChIKey is OZZHGYWVIZDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4.2ClH/c35-30-11-6-27(7-12-30)34(28-8-13-31(36)14-9-28)29-16-20-38(21-17-29)18-3-19-39-22-24-40(25-23-39)33-15-10-26-4-1-2-5-32(26)37-33;;/h1-2,4-15H,3,16-25H2;2*1H.
What are the key properties of 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride?
2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride has a molecular weight of 611.61 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]piperazin-1-yl]quinoline;dihydrochloride is sourced from PubChem (CID 19915758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).