tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole

C56H61BrCl2F3N9O7 — CID 157355833

About tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole

tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole (PubChem CID 157355833) has the molecular formula C56H61BrCl2F3N9O7 and a molecular weight of 1179.96 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole.

Molecular Properties

• Compound Name: tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole
• PubChem CID: 157355833
• Molecular Formula: C56H61BrCl2F3N9O7
• Molecular Weight: 1179.96 g/mol
• Exact Mass: 1177.32
• IUPAC Name: tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole
• SMILES: CC(C)(C)OC(=O)N1CCC(CBr)CC1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.O=[N+]([O-])c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C32H33ClF3N5O3.C13H8ClN3O2.C11H20BrNO2/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4;14-10-6-5-8(17(18)19)7-9(10)13-15-11-3-1-2-4-12(11)16-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);1-7H,(H,15,16);9H,4-8H2,1-3H3
• InChIKey: BIBMOZJVUXFZRL-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 190.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.96
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole?

The IUPAC name of tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole (CID 157355833) is tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole.

What is the SMILES notation for tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole?

The canonical SMILES for tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole is CC(C)(C)OC(=O)N1CCC(CBr)CC1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1.O=[N+]([O-])c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.

What is the InChIKey of tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole?

The InChIKey is BIBMOZJVUXFZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3.C13H8ClN3O2.C11H20BrNO2/c1-19-22(10-12-27(37-19)32(34,35)36)29(42)38-21-9-11-24(33)23(17-21)28-39-25-7-5-6-8-26(25)41(28)18-20-13-15-40(16-14-20)30(43)44-31(2,3)4;14-10-6-5-8(17(18)19)7-9(10)13-15-11-3-1-2-4-12(11)16-13;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);1-7H,(H,15,16);9H,4-8H2,1-3H3.

What are the key properties of tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole?

tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole has a molecular weight of 1179.96 g/mol, XLogP of 14.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(bromomethyl)piperidine-1-carboxylate;tert-butyl 4-[[2-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate;2-(2-chloro-5-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 157355833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).