N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

C25H31F3N2O3 — CID 143623101

About N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide

N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 143623101) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• PubChem CID: 143623101
• Molecular Formula: C25H31F3N2O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
• SMILES: COc1ccc(C(C)N2C3CCC2CC(NC(=O)c2cc(C)oc2C(F)(F)F)C3)c(C)c1C
• InChI: InChI=1S/C25H31F3N2O3/c1-13-10-21(23(33-13)25(26,27)28)24(31)29-17-11-18-6-7-19(12-17)30(18)16(4)20-8-9-22(32-5)15(3)14(20)2/h8-10,16-19H,6-7,11-12H2,1-5H3,(H,29,31)
• InChIKey: DHWAXNDKEHUYLX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide (CID 143623101) is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide.

What is the SMILES notation for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The canonical SMILES for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is COc1ccc(C(C)N2C3CCC2CC(NC(=O)c2cc(C)oc2C(F)(F)F)C3)c(C)c1C.

What is the InChIKey of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

The InChIKey is DHWAXNDKEHUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-13-10-21(23(33-13)25(26,27)28)24(31)29-17-11-18-6-7-19(12-17)30(18)16(4)20-8-9-22(32-5)15(3)14(20)2/h8-10,16-19H,6-7,11-12H2,1-5H3,(H,29,31).

What are the key properties of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide?

N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 143623101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).