N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine

C28H32F2N2S — CID 142590706

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32F2N2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)33-21-17-31-27-15-19-32(20-16-27)18-14-22-4-2-1-3-5-22/h1-13,27-28,31H,14-21H2
InChIKeyXFINLGRGXHSWGW-UHFFFAOYSA-N
MW466.64 g/mol
LogP6.08
Rot. Bonds10

About N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine (PubChem CID 142590706) has the molecular formula C28H32F2N2S and a molecular weight of 466.64 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine
PubChem CID142590706
Molecular FormulaC28H32F2N2S
Molecular Weight466.64 g/mol
Exact Mass466.23
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine
SMILESFc1ccc(C(SCCNC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H32F2N2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)33-21-17-31-27-15-19-32(20-16-27)18-14-22-4-2-1-3-5-22/h1-13,27-28,31H,14-21H2
InChIKeyXFINLGRGXHSWGW-UHFFFAOYSA-N
XLogP6.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-3-phenylpropan-1-amine
CID 10430935
N-(2-(benzhydrylthio)ethyl)-3-phenylpropan-1-amine
CID 9975860
N-(2-((bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-3-phenylpropan-1-amine
CID 76321904
1-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389493
1-(2-(Benzhydrylthio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389497
1-(2-((Bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389617
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 142590699
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590703
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 142590713
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 142590717
N-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590721
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142590728

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine (CID 142590706) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine is Fc1ccc(C(SCCNC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine?
The InChIKey is XFINLGRGXHSWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)33-21-17-31-27-15-19-32(20-16-27)18-14-22-4-2-1-3-5-22/h1-13,27-28,31H,14-21H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine has a molecular weight of 466.64 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-(2-phenylethyl)piperidin-4-amine is sourced from PubChem (CID 142590706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).