4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine

C27H29F2NS — CID 15093877

IUPAC4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine
SMILESFc1ccc(C(c2ccc(F)cc2)C2CCN(CCCSc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29F2NS/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
InChIKeyVEPLOEKUVLWDMU-UHFFFAOYSA-N
MW437.60 g/mol
LogP6.99
Rot. Bonds8

About 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine

4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine (PubChem CID 15093877) has the molecular formula C27H29F2NS and a molecular weight of 437.60 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine
PubChem CID15093877
Molecular FormulaC27H29F2NS
Molecular Weight437.60 g/mol
Exact Mass437.20
IUPAC Name4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine
SMILESFc1ccc(C(c2ccc(F)cc2)C2CCN(CCCSc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29F2NS/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
InChIKeyVEPLOEKUVLWDMU-UHFFFAOYSA-N
XLogP6.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine (CID 15093877) is 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine is Fc1ccc(C(c2ccc(F)cc2)C2CCN(CCCSc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine?
The InChIKey is VEPLOEKUVLWDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NS/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2.
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine?
4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine has a molecular weight of 437.60 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-1-(3-phenylsulfanylpropyl)piperidine is sourced from PubChem (CID 15093877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).