1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine

C20H19F6NO3S — CID 2728117

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F6NO3S/c1-30-18-5-3-2-4-17(18)13-6-8-27(9-7-13)31(28,29)16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h2-5,10-13H,6-9H2,1H3
InChIKeyDTSIXDALEURSRB-UHFFFAOYSA-N
MW467.43 g/mol
LogP5.30
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine (PubChem CID 2728117) has the molecular formula C20H19F6NO3S and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
PubChem CID2728117
Molecular FormulaC20H19F6NO3S
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine
SMILESCOc1ccccc1C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F6NO3S/c1-30-18-5-3-2-4-17(18)13-6-8-27(9-7-13)31(28,29)16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h2-5,10-13H,6-9H2,1H3
InChIKeyDTSIXDALEURSRB-UHFFFAOYSA-N
XLogP5.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine (CID 2728117) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine is COc1ccccc1C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
The InChIKey is DTSIXDALEURSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO3S/c1-30-18-5-3-2-4-17(18)13-6-8-27(9-7-13)31(28,29)16-11-14(19(21,22)23)10-15(12-16)20(24,25)26/h2-5,10-13H,6-9H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine has a molecular weight of 467.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-methoxyphenyl)piperidine is sourced from PubChem (CID 2728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).