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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate

C54H74BrClF3N7O8 — CID 157486195

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 157486195) has the molecular formula C54H74BrClF3N7O8 and a molecular weight of 1121.58 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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate.

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 157486195
• Molecular Formula: C54H74BrClF3N7O8
• Molecular Weight: 1121.58 g/mol
• Exact Mass: 1119.44
• 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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CBr)CC1.CC(C)(C)OC(=O)N1CCC(CO)CC1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C32H33ClF3N5O3.C11H20BrNO2.C11H21NO3/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;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);9H,4-8H2,1-3H3;9,13H,4-8H2,1-3H3
• InChIKey: BWSWTSRZGINHCF-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 168.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.58
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate?

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate (CID 157486195) 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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate.

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate?

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CBr)CC1.CC(C)(C)OC(=O)N1CCC(CO)CC1.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2CC2CCN(C(=O)OC(C)(C)C)CC2)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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is BWSWTSRZGINHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O3.C11H20BrNO2.C11H21NO3/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;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h5-12,17,20H,13-16,18H2,1-4H3,(H,38,42);9H,4-8H2,1-3H3;9,13H,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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate?

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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 1121.58 g/mol, XLogP of 12.63, 7 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;tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 157486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).