ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate

C16H23F3N4O4 — CID 95143038

IUPACethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N4O4/c1-3-27-14(25)23-7-4-11(5-8-23)21-12(24)10-15(26,16(17,18)19)13-20-6-9-22(13)2/h6,9,11,26H,3-5,7-8,10H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyNNILMGJLVILCAZ-OAHLLOKOSA-N
MW392.38 g/mol
LogP1.30
Rot. Bonds5

About ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate (PubChem CID 95143038) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate
PubChem CID95143038
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Nameethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C16H23F3N4O4/c1-3-27-14(25)23-7-4-11(5-8-23)21-12(24)10-15(26,16(17,18)19)13-20-6-9-22(13)2/h6,9,11,26H,3-5,7-8,10H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyNNILMGJLVILCAZ-OAHLLOKOSA-N
XLogP1.30
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(1-propylpiperidin-4-yl)butanamide
CID 134042892
ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163531
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 62938971
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 31339684
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
ethyl 4-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 110773503
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55637137
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
CID 55515904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate (CID 95143038) is ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate?
The InChIKey is NNILMGJLVILCAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23F3N4O4/c1-3-27-14(25)23-7-4-11(5-8-23)21-12(24)10-15(26,16(17,18)19)13-20-6-9-22(13)2/h6,9,11,26H,3-5,7-8,10H2,1-2H3,(H,21,24)/t15-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 95143038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).