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

C22H25F6N5O2 — CID 20722866

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722866) has the molecular formula C22H25F6N5O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722866
• Molecular Formula: C22H25F6N5O2
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: CC12CC(C(=O)NCCn3cncn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C22H25F6N5O2/c1-20-9-16(19(34)30-4-5-33-12-29-11-31-33)17(32-20)2-3-18(20)35-10-13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h6-8,11-12,16-18,32H,2-5,9-10H2,1H3,(H,30,34)
• InChIKey: LYUNKCORHLPSAO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722866) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-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-(1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is CC12CC(C(=O)NCCn3cncn3)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-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is LYUNKCORHLPSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O2/c1-20-9-16(19(34)30-4-5-33-12-29-11-31-33)17(32-20)2-3-18(20)35-10-13-6-14(21(23,24)25)8-15(7-13)22(26,27)28/h6-8,11-12,16-18,32H,2-5,9-10H2,1H3,(H,30,34).

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

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).