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

C26H27ClF2N6O4 — CID 155730044

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

tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 155730044) has the molecular formula C26H27ClF2N6O4 and a molecular weight of 560.99 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155730044
• Molecular Formula: C26H27ClF2N6O4
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.18
• IUPAC Name: tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C26H27ClF2N6O4/c1-26(2,3)39-25(37)33-10-8-18(9-11-33)35-20-12-16(27)5-7-19(20)34(24(35)36)14-17-6-4-15(13-30-17)22-31-32-23(38-22)21(28)29/h4-7,12-13,18,21H,8-11,14H2,1-3H3
• InChIKey: OCJCBCZSNDQUKL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 155730044) is tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3ccc(Cl)cc32)CC1.

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

The InChIKey is OCJCBCZSNDQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O4/c1-26(2,3)39-25(37)33-10-8-18(9-11-33)35-20-12-16(27)5-7-19(20)34(24(35)36)14-17-6-4-15(13-30-17)22-31-32-23(38-22)21(28)29/h4-7,12-13,18,21H,8-11,14H2,1-3H3.

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

tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 560.99 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155730044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).