3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one

C20H21F3N2O4S — CID 71798758

IUPAC3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)15-6-7-18(24-14-15)29-16-8-11-25(12-9-16)19(26)10-13-30(27,28)17-4-2-1-3-5-17/h1-7,14,16H,8-13H2
InChIKeyUMQWETYTYZLZGW-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.33
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one (PubChem CID 71798758) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
PubChem CID71798758
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)15-6-7-18(24-14-15)29-16-8-11-25(12-9-16)19(26)10-13-30(27,28)17-4-2-1-3-5-17/h1-7,14,16H,8-13H2
InChIKeyUMQWETYTYZLZGW-UHFFFAOYSA-N
XLogP3.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one (CID 71798758) is 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
The InChIKey is UMQWETYTYZLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)15-6-7-18(24-14-15)29-16-8-11-25(12-9-16)19(26)10-13-30(27,28)17-4-2-1-3-5-17/h1-7,14,16H,8-13H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one has a molecular weight of 442.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71798758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).