tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate

C18H21BrF3N3O3 — CID 59850168

IUPACtert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-6-4-10(5-7-24)25-14-9-12(19)11(18(20,21)22)8-13(14)23-15(25)26/h8-10H,4-7H2,1-3H3,(H,23,26)
InChIKeyATRMEHFBUXHJHK-UHFFFAOYSA-N
MW464.28 g/mol
LogP4.68
Rot. Bonds1

About tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 59850168) has the molecular formula C18H21BrF3N3O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID59850168
Molecular FormulaC18H21BrF3N3O3
Molecular Weight464.28 g/mol
Exact Mass463.07
IUPAC Nametert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-6-4-10(5-7-24)25-14-9-12(19)11(18(20,21)22)8-13(14)23-15(25)26/h8-10H,4-7H2,1-3H3,(H,23,26)
InChIKeyATRMEHFBUXHJHK-UHFFFAOYSA-N
XLogP4.68
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate (CID 59850168) is tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1.
What is the InChIKey of tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ATRMEHFBUXHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N3O3/c1-17(2,3)28-16(27)24-6-4-10(5-7-24)25-14-9-12(19)11(18(20,21)22)8-13(14)23-15(25)26/h8-10H,4-7H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 464.28 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59850168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).