[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C26H26F4N4O2 — CID 40780120

About [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 40780120) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 40780120
• Molecular Formula: C26H26F4N4O2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.20
• IUPAC Name: [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F4N4O2/c1-33-24(13-23(32-33)16-5-7-19(27)8-6-16)22-14-34-10-9-17(22)11-21(34)15-36-25(35)31-20-4-2-3-18(12-20)26(28,29)30/h2-8,12-13,17,21-22H,9-11,14-15H2,1H3,(H,31,35)/t17-,21+,22-/m0/s1
• InChIKey: MSFOJOWKBKRXMS-WTOYTKOKSA-N
• XLogP: 5.67
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 40780120) is [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is MSFOJOWKBKRXMS-WTOYTKOKSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-33-24(13-23(32-33)16-5-7-19(27)8-6-16)22-14-34-10-9-17(22)11-21(34)15-36-25(35)31-20-4-2-3-18(12-20)26(28,29)30/h2-8,12-13,17,21-22H,9-11,14-15H2,1H3,(H,31,35)/t17-,21+,22-/m0/s1.

What are the key properties of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 502.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 40780120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).