methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate

C15H23F3N4O3 — CID 42948585

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
SMILESCOC(=O)C(CN1CCN(C)CC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H23F3N4O3/c1-20-6-8-22(9-7-20)10-11(12(23)25-3)14(24,15(16,17)18)13-19-4-5-21(13)2/h4-5,11,24H,6-10H2,1-3H3
InChIKeyALLIDTNOIXRDEU-UHFFFAOYSA-N
MW364.37 g/mol
LogP0.21
Rot. Bonds5

About methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate

methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate (PubChem CID 42948585) has the molecular formula C15H23F3N4O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
PubChem CID42948585
Molecular FormulaC15H23F3N4O3
Molecular Weight364.37 g/mol
Exact Mass364.17
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
SMILESCOC(=O)C(CN1CCN(C)CC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H23F3N4O3/c1-20-6-8-22(9-7-20)10-11(12(23)25-3)14(24,15(16,17)18)13-19-4-5-21(13)2/h4-5,11,24H,6-10H2,1-3H3
InChIKeyALLIDTNOIXRDEU-UHFFFAOYSA-N
XLogP0.21
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate with MolForge

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanoic acid
CID 16227801
Methyl 4,4,4-trifluoro-3-hydroxy-2-(imidazol-1-ylmethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 17504280
7-Hydroxy-1-methyl-7-(trifluoromethyl)-5,6-dihydropyrrolo[1,2-a]imidazol-1-ium-6-carboxylate
CID 42947682
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
CID 42948586
3-(1-Butylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 16365596
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(morpholin-4-ylmethyl)butanoate
CID 17479185
Methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
CID 17479186
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(pyrrolidin-1-ylmethyl)butanoate
CID 24250530
Methyl 4,4,4-trifluoro-3-hydroxy-2-(methoxymethyl)-3-(1-methylimidazol-2-yl)butanoate
CID 42887713
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoate
CID 8009167
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoic acid
CID 8009168

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate (CID 42948585) is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate is COC(=O)C(CN1CCN(C)CC1)C(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate?
The InChIKey is ALLIDTNOIXRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O3/c1-20-6-8-22(9-7-20)10-11(12(23)25-3)14(24,15(16,17)18)13-19-4-5-21(13)2/h4-5,11,24H,6-10H2,1-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate has a molecular weight of 364.37 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate is sourced from PubChem (CID 42948585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).