tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

C33H42ClFN4O2 — CID 68677670

About tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68677670) has the molecular formula C33H42ClFN4O2 and a molecular weight of 581.18 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68677670
• Molecular Formula: C33H42ClFN4O2
• Molecular Weight: 581.18 g/mol
• Exact Mass: 580.30
• IUPAC Name: tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(Cl)c(F)c2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H42ClFN4O2/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)41-32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3
• InChIKey: DQADNVIXKXGDRN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.18
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (CID 68677670) is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(Cl)c(F)c2)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is DQADNVIXKXGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN4O2/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)41-32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3.

What are the key properties of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 581.18 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68677670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).