tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C21H26F3N3O2 — CID 178128025

IUPACtert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N3O2/c1-13-11-15(9-10-27(13)19(28)29-20(2,3)4)18-25-12-17(26-18)14-5-7-16(8-6-14)21(22,23)24/h5-8,12-13,15H,9-11H2,1-4H3,(H,25,26)/t13-,15-/m0/s1
InChIKeyOYMQSDLTBDMWQP-ZFWWWQNUSA-N
MW409.45 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 178128025) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID178128025
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Nametert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F3N3O2/c1-13-11-15(9-10-27(13)19(28)29-20(2,3)4)18-25-12-17(26-18)14-5-7-16(8-6-14)21(22,23)24/h5-8,12-13,15H,9-11H2,1-4H3,(H,25,26)/t13-,15-/m0/s1
InChIKeyOYMQSDLTBDMWQP-ZFWWWQNUSA-N
XLogP5.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 146167371
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl 2-methyl-5-[5-[4-[4-[2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 74409491
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67992849
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl (2S,5S)-2-methyl-5-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118266998
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl (1S,3S,4S)-3-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 70820601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 178128025) is tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is C[C@H]1C[C@@H](c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OYMQSDLTBDMWQP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-13-11-15(9-10-27(13)19(28)29-20(2,3)4)18-25-12-17(26-18)14-5-7-16(8-6-14)21(22,23)24/h5-8,12-13,15H,9-11H2,1-4H3,(H,25,26)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-methyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178128025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).