2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone

C20H18F3N3O3S — CID 71798697

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-17(24-11-13)28-14-7-9-26(10-8-14)18(27)12-30-19-25-15-3-1-2-4-16(15)29-19/h1-6,11,14H,7-10,12H2
InChIKeyBTIXNIQRBJAGBY-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.40
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone (PubChem CID 71798697) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
PubChem CID71798697
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-17(24-11-13)28-14-7-9-26(10-8-14)18(27)12-30-19-25-15-3-1-2-4-16(15)29-19/h1-6,11,14H,7-10,12H2
InChIKeyBTIXNIQRBJAGBY-UHFFFAOYSA-N
XLogP4.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone (CID 71798697) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The InChIKey is BTIXNIQRBJAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-17(24-11-13)28-14-7-9-26(10-8-14)18(27)12-30-19-25-15-3-1-2-4-16(15)29-19/h1-6,11,14H,7-10,12H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone has a molecular weight of 437.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 71798697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).