morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H29F3N2O3S — CID 68789955

IUPACmorpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)S(=O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29F3N2O3S/c1-15(2)30(28)14-16-11-18(17-3-5-19(6-4-17)21(22,23)24)13-26(12-16)20(27)25-7-9-29-10-8-25/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyUOXYXMGJNIIORP-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.72
Rot. Bonds4

About morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 68789955) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID68789955
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Namemorpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)S(=O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1
InChIInChI=1S/C21H29F3N2O3S/c1-15(2)30(28)14-16-11-18(17-3-5-19(6-4-17)21(22,23)24)13-26(12-16)20(27)25-7-9-29-10-8-25/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyUOXYXMGJNIIORP-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 67955517
morpholin-4-yl-[3-(propan-2-ylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68792101
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
1-(6-fluoro-3-pyridinyl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 149260422
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 160815691
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 66755803
[3-[5-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002197
[(1S)-3,3-dimethyl-1-[3-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]butyl] carbamate
CID 150468376

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 68789955) is morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)S(=O)CC1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)N2CCOCC2)C1.
What is the InChIKey of morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is UOXYXMGJNIIORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-15(2)30(28)14-16-11-18(17-3-5-19(6-4-17)21(22,23)24)13-26(12-16)20(27)25-7-9-29-10-8-25/h3-6,15-16,18H,7-14H2,1-2H3.
What are the key properties of morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 446.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68789955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).