4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

C21H24F3NO5S — CID 90017813

IUPAC4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3S.C2HF3O2/c1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h2-9,15,20H,10-14H2,1H3;(H,6,7)
InChIKeyHCOGRBRMZMEQSR-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.77
Rot. Bonds5

About 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid

4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 90017813) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID90017813
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3S.C2HF3O2/c1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h2-9,15,20H,10-14H2,1H3;(H,6,7)
InChIKeyHCOGRBRMZMEQSR-UHFFFAOYSA-N
XLogP3.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid (CID 90017813) is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCNCC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HCOGRBRMZMEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S.C2HF3O2/c1-24(21,22)19-8-4-17(5-9-19)16-2-6-18(7-3-16)23-14-15-10-12-20-13-11-15;3-2(4,5)1(6)7/h2-9,15,20H,10-14H2,1H3;(H,6,7).
What are the key properties of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid?
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).