tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C19H21BrF3N3O2 — CID 59166325

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(Br)cc2)c(C(F)(F)F)[nH]1
InChIInChI=1S/C19H21BrF3N3O2/c1-18(2,3)28-17(27)26-10-4-5-13(26)16-24-14(15(25-16)19(21,22)23)11-6-8-12(20)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyYWPKLPNWGYQWFE-ZDUSSCGKSA-N
MW460.29 g/mol
LogP5.93
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59166325) has the molecular formula C19H21BrF3N3O2 and a molecular weight of 460.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59166325
Molecular FormulaC19H21BrF3N3O2
Molecular Weight460.29 g/mol
Exact Mass459.08
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(Br)cc2)c(C(F)(F)F)[nH]1
InChIInChI=1S/C19H21BrF3N3O2/c1-18(2,3)28-17(27)26-10-4-5-13(26)16-24-14(15(25-16)19(21,22)23)11-6-8-12(20)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyYWPKLPNWGYQWFE-ZDUSSCGKSA-N
XLogP5.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810490
tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 89486984
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 76619650
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl (2R)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 95387216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59166325) is tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(Br)cc2)c(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YWPKLPNWGYQWFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrF3N3O2/c1-18(2,3)28-17(27)26-10-4-5-13(26)16-24-14(15(25-16)19(21,22)23)11-6-8-12(20)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 460.29 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59166325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).