tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate

C23H30F3N3O4 — CID 177304414

IUPACtert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)n1cnc2cc(OC[C@@H]3CC(=O)C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21
InChIInChI=1S/C23H30F3N3O4/c1-13(2)28-12-27-19-10-17(9-18(20(19)28)23(24,25)26)32-11-15-8-16(30)7-14(3)29(15)21(31)33-22(4,5)6/h9-10,12-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyAHMJRBWCMOVEKL-GJZGRUSLSA-N
MW469.50 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 177304414) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID177304414
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Nametert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)n1cnc2cc(OC[C@@H]3CC(=O)C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21
InChIInChI=1S/C23H30F3N3O4/c1-13(2)28-12-27-19-10-17(9-18(20(19)28)23(24,25)26)32-11-15-8-16(30)7-14(3)29(15)21(31)33-22(4,5)6/h9-10,12-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1
InChIKeyAHMJRBWCMOVEKL-GJZGRUSLSA-N
XLogP5.37
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,6S)-6-methyl-2-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177303974
tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 177304344
(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
CID 177304019
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 135158935
(2S,6S)-2-methyl-6-[(1-propan-2-ylbenzimidazol-5-yl)oxymethyl]piperidin-4-one
CID 177304355
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 2-(2-cyclohexyl-2-oxoethyl)-6-methylpiperidine-1-carboxylate
CID 104892491
tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506921
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506923
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4,5-dihydroimidazole-1-carboxylate
CID 101265281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate (CID 177304414) is tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate is CC(C)n1cnc2cc(OC[C@@H]3CC(=O)C[C@H](C)N3C(=O)OC(C)(C)C)cc(C(F)(F)F)c21.
What is the InChIKey of tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is AHMJRBWCMOVEKL-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-13(2)28-12-27-19-10-17(9-18(20(19)28)23(24,25)26)32-11-15-8-16(30)7-14(3)29(15)21(31)33-22(4,5)6/h9-10,12-15H,7-8,11H2,1-6H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177304414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).