[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate

C19H20F3NO4S2 — CID 135033347

IUPAC[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](OS(=O)C(F)(F)F)C[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H20F3NO4S2/c1-14-7-9-18(10-8-14)29(25,26)23-12-16(15-5-3-2-4-6-15)11-17(13-23)27-28(24)19(20,21)22/h2-10,16-17H,11-13H2,1H3/t16-,17+,28?/m0/s1
InChIKeyCDKAFGGHNIXPMC-WJDUPLLKSA-N
MW447.50 g/mol
LogP3.74
Rot. Bonds5

About [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate

[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate (PubChem CID 135033347) has the molecular formula C19H20F3NO4S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate
PubChem CID135033347
Molecular FormulaC19H20F3NO4S2
Molecular Weight447.50 g/mol
Exact Mass447.08
IUPAC Name[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](OS(=O)C(F)(F)F)C[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C19H20F3NO4S2/c1-14-7-9-18(10-8-14)29(25,26)23-12-16(15-5-3-2-4-6-15)11-17(13-23)27-28(24)19(20,21)22/h2-10,16-17H,11-13H2,1H3/t16-,17+,28?/m0/s1
InChIKeyCDKAFGGHNIXPMC-WJDUPLLKSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate 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 [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate?
The IUPAC name of [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate (CID 135033347) is [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate.
What is the SMILES notation for [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate?
The canonical SMILES for [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate is Cc1ccc(S(=O)(=O)N2C[C@H](OS(=O)C(F)(F)F)C[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate?
The InChIKey is CDKAFGGHNIXPMC-WJDUPLLKSA-N. The full InChI is InChI=1S/C19H20F3NO4S2/c1-14-7-9-18(10-8-14)29(25,26)23-12-16(15-5-3-2-4-6-15)11-17(13-23)27-28(24)19(20,21)22/h2-10,16-17H,11-13H2,1H3/t16-,17+,28?/m0/s1.
What are the key properties of [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate?
[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate has a molecular weight of 447.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate is sourced from PubChem (CID 135033347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).