methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate

C15H22F3N3O4 — CID 55555565

IUPACmethyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O4/c1-21-9-8-20-13(21)14(24,15(16,17)18)10-11(22)19-7-5-3-4-6-12(23)25-2/h8-9,24H,3-7,10H2,1-2H3,(H,19,22)
InChIKeyMMVHMJAJIFQWTO-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.41
Rot. Bonds9

About methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate

methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate (PubChem CID 55555565) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate
PubChem CID55555565
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC Namemethyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O4/c1-21-9-8-20-13(21)14(24,15(16,17)18)10-11(22)19-7-5-3-4-6-12(23)25-2/h8-9,24H,3-7,10H2,1-2H3,(H,19,22)
InChIKeyMMVHMJAJIFQWTO-UHFFFAOYSA-N
XLogP1.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate (CID 55555565) is methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate?
The InChIKey is MMVHMJAJIFQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O4/c1-21-9-8-20-13(21)14(24,15(16,17)18)10-11(22)19-7-5-3-4-6-12(23)25-2/h8-9,24H,3-7,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate?
methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate has a molecular weight of 365.35 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate is sourced from PubChem (CID 55555565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).