3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide

C25H26F2N2OS — CID 166756141

IUPAC3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide
SMILESCc1ccc(NS(=O)N2CCCC(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H26F2N2OS/c1-18-4-14-24(15-5-18)28-31(30)29-16-2-3-21(17-29)25(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h4-15,21,25,28H,2-3,16-17H2,1H3
InChIKeyJTZQGNPZCGVFBB-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.81
Rot. Bonds6

About 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide

3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide (PubChem CID 166756141) has the molecular formula C25H26F2N2OS and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide
PubChem CID166756141
Molecular FormulaC25H26F2N2OS
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide
SMILESCc1ccc(NS(=O)N2CCCC(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H26F2N2OS/c1-18-4-14-24(15-5-18)28-31(30)29-16-2-3-21(17-29)25(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h4-15,21,25,28H,2-3,16-17H2,1H3
InChIKeyJTZQGNPZCGVFBB-UHFFFAOYSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide (CID 166756141) is 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide is Cc1ccc(NS(=O)N2CCCC(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide?
The InChIKey is JTZQGNPZCGVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2OS/c1-18-4-14-24(15-5-18)28-31(30)29-16-2-3-21(17-29)25(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20/h4-15,21,25,28H,2-3,16-17H2,1H3.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide?
3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide has a molecular weight of 440.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-1-sulfinamide is sourced from PubChem (CID 166756141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).