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

C24H27F3N2O3S — CID 67955517

IUPAC[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(CS(=O)c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N2O3S/c25-24(26,27)21-8-6-19(7-9-21)20-14-18(17-33(31)22-4-2-1-3-5-22)15-29(16-20)23(30)28-10-12-32-13-11-28/h1-9,18,20H,10-17H2
InChIKeyNCGXEZHDAJOTRO-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.37
Rot. Bonds4

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

[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 67955517) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID67955517
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC Name[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(CS(=O)c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N2O3S/c25-24(26,27)21-8-6-19(7-9-21)20-14-18(17-33(31)22-4-2-1-3-5-22)15-29(16-20)23(30)28-10-12-32-13-11-28/h1-9,18,20H,10-17H2
InChIKeyNCGXEZHDAJOTRO-UHFFFAOYSA-N
XLogP4.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68789955
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
morpholin-4-yl-[3-(3-phenyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241384
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
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 66755803

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 67955517) is [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(CS(=O)c2ccccc2)CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is NCGXEZHDAJOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c25-24(26,27)21-8-6-19(7-9-21)20-14-18(17-33(31)22-4-2-1-3-5-22)15-29(16-20)23(30)28-10-12-32-13-11-28/h1-9,18,20H,10-17H2.
What are the key properties of [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 480.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67955517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).