tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate

C25H24BrF4N3O2 — CID 58860935

IUPACtert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccc(Br)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C25H24BrF4N3O2/c1-24(2,3)35-23(34)33-10-8-15(9-11-33)21(14-4-6-16(26)7-5-14)22-31-19-12-17(25(28,29)30)18(27)13-20(19)32-22/h4-7,12-13H,8-11H2,1-3H3,(H,31,32)
InChIKeyFKPQBEZKIFVLHR-UHFFFAOYSA-N
MW554.38 g/mol
LogP7.32
Rot. Bonds2

About tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate (PubChem CID 58860935) has the molecular formula C25H24BrF4N3O2 and a molecular weight of 554.38 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate
PubChem CID58860935
Molecular FormulaC25H24BrF4N3O2
Molecular Weight554.38 g/mol
Exact Mass553.10
IUPAC Nametert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccc(Br)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C25H24BrF4N3O2/c1-24(2,3)35-23(34)33-10-8-15(9-11-33)21(14-4-6-16(26)7-5-14)22-31-19-12-17(25(28,29)30)18(27)13-20(19)32-22/h4-7,12-13H,8-11H2,1-3H3,(H,31,32)
InChIKeyFKPQBEZKIFVLHR-UHFFFAOYSA-N
XLogP7.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.38
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate (CID 58860935) is tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(c2ccc(Br)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate?
The InChIKey is FKPQBEZKIFVLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF4N3O2/c1-24(2,3)35-23(34)33-10-8-15(9-11-33)21(14-4-6-16(26)7-5-14)22-31-19-12-17(25(28,29)30)18(27)13-20(19)32-22/h4-7,12-13H,8-11H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate has a molecular weight of 554.38 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 58860935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).