[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride

C21H27ClF3N5O3 — CID 66755803

IUPAC[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCNCc1nc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)no1.Cl
InChIInChI=1S/C21H26F3N5O3.ClH/c1-25-11-18-26-19(27-32-18)16-10-15(14-2-4-17(5-3-14)21(22,23)24)12-29(13-16)20(30)28-6-8-31-9-7-28;/h2-5,15-16,25H,6-13H2,1H3;1H
InChIKeyNPACGSUDQQDHDC-UHFFFAOYSA-N
MW489.93 g/mol
LogP3.25
Rot. Bonds4

About [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride

[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 66755803) has the molecular formula C21H27ClF3N5O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID66755803
Molecular FormulaC21H27ClF3N5O3
Molecular Weight489.93 g/mol
Exact Mass489.18
IUPAC Name[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCNCc1nc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)no1.Cl
InChIInChI=1S/C21H26F3N5O3.ClH/c1-25-11-18-26-19(27-32-18)16-10-15(14-2-4-17(5-3-14)21(22,23)24)12-29(13-16)20(30)28-6-8-31-9-7-28;/h2-5,15-16,25H,6-13H2,1H3;1H
InChIKeyNPACGSUDQQDHDC-UHFFFAOYSA-N
XLogP3.25
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
[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
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-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
[3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002212
morpholin-4-yl-[3-(propan-2-ylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68792101
[3-[3-(2-aminopropan-2-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 141241347
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
morpholin-4-yl-[3-(propan-2-ylsulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68789955
morpholin-4-yl-[3-(3-phenyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 141241384

Frequently Asked Questions

What is the IUPAC name of [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride (CID 66755803) is [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride is CNCc1nc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)no1.Cl.
What is the InChIKey of [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is NPACGSUDQQDHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3.ClH/c1-25-11-18-26-19(27-32-18)16-10-15(14-2-4-17(5-3-14)21(22,23)24)12-29(13-16)20(30)28-6-8-31-9-7-28;/h2-5,15-16,25H,6-13H2,1H3;1H.
What are the key properties of [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 489.93 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 66755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).