2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

C23H26F6N4O2 — CID 20722867

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722867) has the molecular formula C23H26F6N4O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722867
• Molecular Formula: C23H26F6N4O2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: CC12CC(C(=O)NCCc3cn[nH]c3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C23H26F6N4O2/c1-21-9-17(20(34)30-5-4-13-10-31-32-11-13)18(33-21)2-3-19(21)35-12-14-6-15(22(24,25)26)8-16(7-14)23(27,28)29/h6-8,10-11,17-19,33H,2-5,9,12H2,1H3,(H,30,34)(H,31,32)
• InChIKey: VTYKFSVVTUKGLC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722867) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is CC12CC(C(=O)NCCc3cn[nH]c3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is VTYKFSVVTUKGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O2/c1-21-9-17(20(34)30-5-4-13-10-31-32-11-13)18(33-21)2-3-19(21)35-12-14-6-15(22(24,25)26)8-16(7-14)23(27,28)29/h6-8,10-11,17-19,33H,2-5,9,12H2,1H3,(H,30,34)(H,31,32).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).