methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate

C15H22F3N3O3 — CID 42948586

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCCCC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O3/c1-20-9-6-19-13(20)14(23,15(16,17)18)11(12(22)24-2)10-21-7-4-3-5-8-21/h6,9,11,23H,3-5,7-8,10H2,1-2H3
InChIKeySCSDWNVBPVRPEB-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.45
Rot. Bonds5

About methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate

methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate (PubChem CID 42948586) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
PubChem CID42948586
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate
SMILESCOC(=O)C(CN1CCCCC1)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C15H22F3N3O3/c1-20-9-6-19-13(20)14(23,15(16,17)18)11(12(22)24-2)10-21-7-4-3-5-8-21/h6,9,11,23H,3-5,7-8,10H2,1-2H3
InChIKeySCSDWNVBPVRPEB-UHFFFAOYSA-N
XLogP1.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)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
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-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
Methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]butanoate
CID 42948585
(4R)-4-(1-butylimidazol-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 40939652
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-(piperidin-1-ylmethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate (CID 42948586) is methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate is COC(=O)C(CN1CCCCC1)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-(piperidin-1-ylmethyl)butanoate?
The InChIKey is SCSDWNVBPVRPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-20-9-6-19-13(20)14(23,15(16,17)18)11(12(22)24-2)10-21-7-4-3-5-8-21/h6,9,11,23H,3-5,7-8,10H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-2-(piperidin-1-ylmethyl)butanoate has a molecular weight of 349.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(piperidin-1-ylmethyl)butanoate is sourced from PubChem (CID 42948586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).