tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate

C18H20BrClN4O2 — CID 143699079

IUPACtert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(Br)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C18H20BrClN4O2/c1-17(2,3)26-16(25)24-6-4-18(10-21,5-7-24)15-22-13-9-11(20)8-12(19)14(13)23-15/h8-9H,4-7H2,1-3H3,(H,22,23)
InChIKeyYBQQFZOEQSCQPK-UHFFFAOYSA-N
MW439.74 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate

tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate (PubChem CID 143699079) has the molecular formula C18H20BrClN4O2 and a molecular weight of 439.74 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate
PubChem CID143699079
Molecular FormulaC18H20BrClN4O2
Molecular Weight439.74 g/mol
Exact Mass438.05
IUPAC Nametert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(Br)cc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C18H20BrClN4O2/c1-17(2,3)26-16(25)24-6-4-18(10-21,5-7-24)15-22-13-9-11(20)8-12(19)14(13)23-15/h8-9H,4-7H2,1-3H3,(H,22,23)
InChIKeyYBQQFZOEQSCQPK-UHFFFAOYSA-N
XLogP4.77
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-chloro-4-phenyl-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate;ethane
CID 143699084
tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)-4-cyanopiperidine-1-carboxylate
CID 146625138
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-cyano-4-[4-(hydroxymethyl)phenyl]piperidine-1-carboxylate;ethane
CID 144802299
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl N,N-bis(2-chloroethyl)carbamate;tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;2-(4-chlorophenyl)acetonitrile
CID 160790682
tert-butyl 4-cyano-4-(4-fluoro-5-triethylsilyl-2-pyridinyl)piperidine-1-carboxylate
CID 44514533
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate (CID 143699079) is tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)(c2nc3c(Br)cc(Cl)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate?
The InChIKey is YBQQFZOEQSCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O2/c1-17(2,3)26-16(25)24-6-4-18(10-21,5-7-24)15-22-13-9-11(20)8-12(19)14(13)23-15/h8-9H,4-7H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate has a molecular weight of 439.74 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-6-chloro-1H-benzimidazol-2-yl)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 143699079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).