3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C20H25F3N2O4S — CID 3373982

IUPAC3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O4S/c21-20(22,23)16-6-2-3-7-17(16)30(27,28)24-12-8-15(9-13-24)25-14-19(29-18(25)26)10-4-1-5-11-19/h2-3,6-7,15H,1,4-5,8-14H2
InChIKeyBUFSOCVKDRTTAJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.01
Rot. Bonds3

About 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 3373982) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID3373982
Molecular FormulaC20H25F3N2O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O4S/c21-20(22,23)16-6-2-3-7-17(16)30(27,28)24-12-8-15(9-13-24)25-14-19(29-18(25)26)10-4-1-5-11-19/h2-3,6-7,15H,1,4-5,8-14H2
InChIKeyBUFSOCVKDRTTAJ-UHFFFAOYSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 3373982) is 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)CN1C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is BUFSOCVKDRTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4S/c21-20(22,23)16-6-2-3-7-17(16)30(27,28)24-12-8-15(9-13-24)25-14-19(29-18(25)26)10-4-1-5-11-19/h2-3,6-7,15H,1,4-5,8-14H2.
What are the key properties of 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 446.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 3373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).