1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine

C20H22F3NO3S — CID 46086731

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3NO3S/c1-27-18-6-8-19(9-7-18)28(25,26)24-12-10-16(11-13-24)14-15-2-4-17(5-3-15)20(21,22)23/h2-9,16H,10-14H2,1H3
InChIKeyKEBVUVUWYMJIPK-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine

1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 46086731) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID46086731
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H22F3NO3S/c1-27-18-6-8-19(9-7-18)28(25,26)24-12-10-16(11-13-24)14-15-2-4-17(5-3-15)20(21,22)23/h2-9,16H,10-14H2,1H3
InChIKeyKEBVUVUWYMJIPK-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 46086731) is 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine is COc1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is KEBVUVUWYMJIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S/c1-27-18-6-8-19(9-7-18)28(25,26)24-12-10-16(11-13-24)14-15-2-4-17(5-3-15)20(21,22)23/h2-9,16H,10-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 413.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 46086731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).