1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C20H19F3N2O4S — CID 11476184

IUPAC1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)15-5-3-6-17(12-15)30(27,28)24-10-8-16(9-11-24)25-18-7-2-1-4-14(18)13-29-19(25)26/h1-7,12,16H,8-11,13H2
InChIKeyMLCOTGNEHYVMEN-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.02
Rot. Bonds3

About 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11476184) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11476184
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)15-5-3-6-17(12-15)30(27,28)24-10-8-16(9-11-24)25-18-7-2-1-4-14(18)13-29-19(25)26/h1-7,12,16H,8-11,13H2
InChIKeyMLCOTGNEHYVMEN-UHFFFAOYSA-N
XLogP4.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11476184) is 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is MLCOTGNEHYVMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c21-20(22,23)15-5-3-6-17(12-15)30(27,28)24-10-8-16(9-11-24)25-18-7-2-1-4-14(18)13-29-19(25)26/h1-7,12,16H,8-11,13H2.
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 440.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11476184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).