2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium

C23H44F3N2O5Tl — CID 145235799

IUPAC2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium
SMILESCC(C)C.CCC.O=C(CCCCCNC(=O)C(F)(F)F)N1CCCC1COCCCOO[Tl]
InChIInChI=1S/C16H27F3N2O5.C4H10.C3H8.Tl/c17-16(18,19)15(23)20-8-3-1-2-7-14(22)21-9-4-6-13(21)12-25-10-5-11-26-24;1-4(2)3;1-3-2;/h13,24H,1-12H2,(H,20,23);4H,1-3H3;3H2,1-2H3;/q;;;+1/p-1
InChIKeyWWFWTNMAAVCNHW-UHFFFAOYSA-M
MW689.99 g/mol
LogP4.73
Rot. Bonds13

About 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium

2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium (PubChem CID 145235799) has the molecular formula C23H44F3N2O5Tl and a molecular weight of 689.99 g/mol. Its IUPAC name is 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium.

Molecular Properties

Compound Name2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium
PubChem CID145235799
Molecular FormulaC23H44F3N2O5Tl
Molecular Weight689.99 g/mol
Exact Mass690.29
IUPAC Name2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium
SMILESCC(C)C.CCC.O=C(CCCCCNC(=O)C(F)(F)F)N1CCCC1COCCCOO[Tl]
InChIInChI=1S/C16H27F3N2O5.C4H10.C3H8.Tl/c17-16(18,19)15(23)20-8-3-1-2-7-14(22)21-9-4-6-13(21)12-25-10-5-11-26-24;1-4(2)3;1-3-2;/h13,24H,1-12H2,(H,20,23);4H,1-3H3;3H2,1-2H3;/q;;;+1/p-1
InChIKeyWWFWTNMAAVCNHW-UHFFFAOYSA-M
XLogP4.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
ethane;16-[2-(ethoxymethyl)pyrrolidin-1-yl]-16-oxohexadecanoic acid
CID 156738231
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
N-(5-aminopentyl)-2-(1-tridecanoylpyrrolidin-2-yl)acetamide
CID 139965363
N-(5-aminopentyl)-2-[(2R)-1-tridecanoylpyrrolidin-2-yl]acetamide
CID 139965431
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
[(2R)-1-(2,2,2-trifluoroacetyl)piperidin-2-yl]methylperoxythallium
CID 142455278
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
CID 112748469
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475
6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]hexanamide;methane;methanol;2-methylpropane
CID 167539481
N-[6-(4-ethyl-4-methylpiperidin-1-yl)-6-oxohexyl]-2,2,2-trifluoroacetamide
CID 134168414

Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium?
The IUPAC name of 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium (CID 145235799) is 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium.
What is the SMILES notation for 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium?
The canonical SMILES for 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium is CC(C)C.CCC.O=C(CCCCCNC(=O)C(F)(F)F)N1CCCC1COCCCOO[Tl].
What is the InChIKey of 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium?
The InChIKey is WWFWTNMAAVCNHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27F3N2O5.C4H10.C3H8.Tl/c17-16(18,19)15(23)20-8-3-1-2-7-14(22)21-9-4-6-13(21)12-25-10-5-11-26-24;1-4(2)3;1-3-2;/h13,24H,1-12H2,(H,20,23);4H,1-3H3;3H2,1-2H3;/q;;;+1/p-1.
What are the key properties of 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium?
2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium has a molecular weight of 689.99 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;propane;3-[[1-[6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidin-2-yl]methoxy]propylperoxythallium is sourced from PubChem (CID 145235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).