2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine

C18H19F3N2O3S2 — CID 71800745

IUPAC2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C18H19F3N2O3S2/c19-18(20,21)26-15-4-6-16(7-5-15)28(24,25)23-11-8-14(9-12-23)13-27-17-3-1-2-10-22-17/h1-7,10,14H,8-9,11-13H2
InChIKeySLPKZVXYUDAZCQ-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.17
Rot. Bonds6

About 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine

2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine (PubChem CID 71800745) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine
PubChem CID71800745
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C18H19F3N2O3S2/c19-18(20,21)26-15-4-6-16(7-5-15)28(24,25)23-11-8-14(9-12-23)13-27-17-3-1-2-10-22-17/h1-7,10,14H,8-9,11-13H2
InChIKeySLPKZVXYUDAZCQ-UHFFFAOYSA-N
XLogP4.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2998316
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CID 7779727
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CID 7779734
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CID 7779737
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CID 16033054
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CID 16272888
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CID 24233268
CID 24233268

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine?
The IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine (CID 71800745) is 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine.
What is the SMILES notation for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine?
The canonical SMILES for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(CSc2ccccn2)CC1.
What is the InChIKey of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine?
The InChIKey is SLPKZVXYUDAZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S2/c19-18(20,21)26-15-4-6-16(7-5-15)28(24,25)23-11-8-14(9-12-23)13-27-17-3-1-2-10-22-17/h1-7,10,14H,8-9,11-13H2.
What are the key properties of 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine?
2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine has a molecular weight of 432.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methylsulfanyl]pyridine is sourced from PubChem (CID 71800745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).