[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C20H27F3N2O2S — CID 68793611

IUPAC[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCSCC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H27F3N2O2S/c1-2-28-14-15-11-17(16-3-5-18(6-4-16)20(21,22)23)13-25(12-15)19(26)24-7-9-27-10-8-24/h3-6,15,17H,2,7-14H2,1H3
InChIKeyOHOPFPPNLJXRAL-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.32
Rot. Bonds4

About [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 68793611) has the molecular formula C20H27F3N2O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID68793611
Molecular FormulaC20H27F3N2O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCSCC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H27F3N2O2S/c1-2-28-14-15-11-17(16-3-5-18(6-4-16)20(21,22)23)13-25(12-15)19(26)24-7-9-27-10-8-24/h3-6,15,17H,2,7-14H2,1H3
InChIKeyOHOPFPPNLJXRAL-UHFFFAOYSA-N
XLogP4.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 68793611) is [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is CCSCC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1.
What is the InChIKey of [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is OHOPFPPNLJXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2S/c1-2-28-14-15-11-17(16-3-5-18(6-4-16)20(21,22)23)13-25(12-15)19(26)24-7-9-27-10-8-24/h3-6,15,17H,2,7-14H2,1H3.
What are the key properties of [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 416.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 68793611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).