tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate

C27H28BrF3N6O4 — CID 155341669

About tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 155341669) has the molecular formula C27H28BrF3N6O4 and a molecular weight of 637.46 g/mol. Its IUPAC name is tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 155341669
• Molecular Formula: C27H28BrF3N6O4
• Molecular Weight: 637.46 g/mol
• Exact Mass: 636.13
• IUPAC Name: tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Cn2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(Br)cc32)CC1
• InChI: InChI=1S/C27H28BrF3N6O4/c1-27(2,3)41-26(39)35-8-6-15(7-9-35)13-36-20-10-18(28)19(29)11-21(20)37(25(36)38)14-17-5-4-16(12-32-17)23-33-34-24(40-23)22(30)31/h4-5,10-12,15,22H,6-9,13-14H2,1-3H3
• InChIKey: ILIMRJGAHQCRMI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 108.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.46
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 155341669) is tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(Br)cc32)CC1.

What is the InChIKey of tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ILIMRJGAHQCRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF3N6O4/c1-27(2,3)41-26(39)35-8-6-15(7-9-35)13-36-20-10-18(28)19(29)11-21(20)37(25(36)38)14-17-5-4-16(12-32-17)23-33-34-24(40-23)22(30)31/h4-5,10-12,15,22H,6-9,13-14H2,1-3H3.

What are the key properties of tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 637.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155341669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).