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

C28H31F2NO3S — CID 14407138

IUPAC4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine
SMILESCS(=O)(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO3S/c1-35(32,33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3
InChIKeyFANVHPKWWYLKIP-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.68
Rot. Bonds9

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

4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine (PubChem CID 14407138) has the molecular formula C28H31F2NO3S and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine
PubChem CID14407138
Molecular FormulaC28H31F2NO3S
Molecular Weight499.62 g/mol
Exact Mass499.20
IUPAC Name4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine
SMILESCS(=O)(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H31F2NO3S/c1-35(32,33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3
InChIKeyFANVHPKWWYLKIP-UHFFFAOYSA-N
XLogP5.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylsulfonylphenoxy)propyl]piperidine?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine (CID 14407138) is 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine is CS(=O)(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine?
The InChIKey is FANVHPKWWYLKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2NO3S/c1-35(32,33)27-13-11-26(12-14-27)34-20-2-17-31-18-15-23(16-19-31)28(21-3-7-24(29)8-4-21)22-5-9-25(30)10-6-22/h3-14,23,28H,2,15-20H2,1H3.
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine?
4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine has a molecular weight of 499.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-methylsulfonylphenoxy)propyl]piperidine is sourced from PubChem (CID 14407138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).