2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O6 — CID 154888959

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CN(CC(=O)NCCCn2ccnc2)C[C@H](C)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.2C2HF3O2/c1-12-8-18(9-13(2)20-12)10-14(19)16-4-3-6-17-7-5-15-11-17;2*3-2(4,5)1(6)7/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,16,19);2*(H,6,7)/t12-,13+;;
InChIKeyIWHWMOCOKCVUFQ-FQDOXHKTSA-N
MW508.42 g/mol
LogP1.77
Rot. Bonds6

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888959) has the molecular formula C18H26F6N4O6 and a molecular weight of 508.42 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888959
Molecular FormulaC18H26F6N4O6
Molecular Weight508.42 g/mol
Exact Mass508.18
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1CN(CC(=O)NCCCn2ccnc2)C[C@H](C)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.2C2HF3O2/c1-12-8-18(9-13(2)20-12)10-14(19)16-4-3-6-17-7-5-15-11-17;2*3-2(4,5)1(6)7/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,16,19);2*(H,6,7)/t12-,13+;;
InChIKeyIWHWMOCOKCVUFQ-FQDOXHKTSA-N
XLogP1.77
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid) (CID 154888959) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1CN(CC(=O)NCCCn2ccnc2)C[C@H](C)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWHWMOCOKCVUFQ-FQDOXHKTSA-N. The full InChI is InChI=1S/C14H24N4O2.2C2HF3O2/c1-12-8-18(9-13(2)20-12)10-14(19)16-4-3-6-17-7-5-15-11-17;2*3-2(4,5)1(6)7/h5,7,11-13H,3-4,6,8-10H2,1-2H3,(H,16,19);2*(H,6,7)/t12-,13+;;.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-imidazol-1-ylpropyl)acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).