2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone

C20H21F3N2O2S — CID 71798733

IUPAC2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)16-6-7-18(24-12-16)27-17-8-10-25(11-9-17)19(26)14-28-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2
InChIKeyPHKPJQGVTYHKKE-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.40
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone (PubChem CID 71798733) has the molecular formula C20H21F3N2O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
PubChem CID71798733
Molecular FormulaC20H21F3N2O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O2S/c21-20(22,23)16-6-7-18(24-12-16)27-17-8-10-25(11-9-17)19(26)14-28-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2
InChIKeyPHKPJQGVTYHKKE-UHFFFAOYSA-N
XLogP4.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone 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 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone (CID 71798733) is 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The InChIKey is PHKPJQGVTYHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S/c21-20(22,23)16-6-7-18(24-12-16)27-17-8-10-25(11-9-17)19(26)14-28-13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2.
What are the key properties of 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone has a molecular weight of 410.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 71798733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).