(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone

C23H26F3NO4S2 — CID 68520077

IUPAC(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone
SMILESCCC(C1CCN(C(=O)c2cc(SC)ccc2O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4S2/c1-3-21(33(30,31)18-6-4-5-16(13-18)23(24,25)26)15-9-11-27(12-10-15)22(29)19-14-17(32-2)7-8-20(19)28/h4-8,13-15,21,28H,3,9-12H2,1-2H3
InChIKeyWDASVZZPDUNVDM-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.24
Rot. Bonds6

About (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone

(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone (PubChem CID 68520077) has the molecular formula C23H26F3NO4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone
PubChem CID68520077
Molecular FormulaC23H26F3NO4S2
Molecular Weight501.59 g/mol
Exact Mass501.13
IUPAC Name(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone
SMILESCCC(C1CCN(C(=O)c2cc(SC)ccc2O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3NO4S2/c1-3-21(33(30,31)18-6-4-5-16(13-18)23(24,25)26)15-9-11-27(12-10-15)22(29)19-14-17(32-2)7-8-20(19)28/h4-8,13-15,21,28H,3,9-12H2,1-2H3
InChIKeyWDASVZZPDUNVDM-UHFFFAOYSA-N
XLogP5.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone?
The IUPAC name of (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone (CID 68520077) is (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone is CCC(C1CCN(C(=O)c2cc(SC)ccc2O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone?
The InChIKey is WDASVZZPDUNVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4S2/c1-3-21(33(30,31)18-6-4-5-16(13-18)23(24,25)26)15-9-11-27(12-10-15)22(29)19-14-17(32-2)7-8-20(19)28/h4-8,13-15,21,28H,3,9-12H2,1-2H3.
What are the key properties of (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone?
(2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone has a molecular weight of 501.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylsulfanylphenyl)-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylpropyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68520077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).