2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone

C21H30F3N3O2 — CID 91651791

IUPAC2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCOCC1)N1CCN(CCCCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)19-6-3-5-18(16-19)4-1-2-7-25-8-10-27(11-9-25)20(28)17-26-12-14-29-15-13-26/h3,5-6,16H,1-2,4,7-15,17H2
InChIKeyNPORRCLUELBBDB-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.50
Rot. Bonds7

About 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone

2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone (PubChem CID 91651791) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
PubChem CID91651791
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCOCC1)N1CCN(CCCCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)19-6-3-5-18(16-19)4-1-2-7-25-8-10-27(11-9-25)20(28)17-26-12-14-29-15-13-26/h3,5-6,16H,1-2,4,7-15,17H2
InChIKeyNPORRCLUELBBDB-UHFFFAOYSA-N
XLogP2.50
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 47014088
N-ethyl-4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxamide
CID 70382376
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 159563312
ethyl 2-methyl-2-[3-(3-morpholin-4-ylpropyl)phenyl]propanoate
CID 59658258
4-[3-[3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propyl]morpholine
CID 170870404
[4-[3-(3-chlorophenyl)propyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110413923
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone (CID 91651791) is 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone is O=C(CN1CCOCC1)N1CCN(CCCCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone?
The InChIKey is NPORRCLUELBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c22-21(23,24)19-6-3-5-18(16-19)4-1-2-7-25-8-10-27(11-9-25)20(28)17-26-12-14-29-15-13-26/h3,5-6,16H,1-2,4,7-15,17H2.
What are the key properties of 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone?
2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone has a molecular weight of 413.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91651791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).