3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

C47H50BrCl2F6N11O4 — CID 161340937

About 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine

3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 161340937) has the molecular formula C47H50BrCl2F6N11O4 and a molecular weight of 1097.79 g/mol. Its IUPAC name is 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
• PubChem CID: 161340937
• Molecular Formula: C47H50BrCl2F6N11O4
• Molecular Weight: 1097.79 g/mol
• Exact Mass: 1095.25
• IUPAC Name: 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
• SMILES: COc1cc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)F)n2)ccn1.COc1cc(N2CC3CCC(C2)C3N)ccn1.FC(F)(F)Cn1nc(Br)nc1Oc1cccc(Cl)c1
• InChI: InChI=1S/C24H25ClF3N5O2.C13H19N3O.C10H6BrClF3N3O/c1-34-22-10-18(7-8-29-22)32-12-15-5-6-16(13-32)20(15)11-21-30-23(33(31-21)14-24(26,27)28)35-19-4-2-3-17(25)9-19;1-17-12-6-11(4-5-15-12)16-7-9-2-3-10(8-16)13(9)14;11-8-16-9(18(17-8)5-10(13,14)15)19-7-3-1-2-6(12)4-7/h2-4,7-10,15-16,20H,5-6,11-14H2,1H3;4-6,9-10,13H,2-3,7-8,14H2,1H3;1-4H,5H2
• InChIKey: VMQPEXSAYFRFDD-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.79
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The IUPAC name of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine (CID 161340937) is 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine.

What is the SMILES notation for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The canonical SMILES for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is COc1cc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(Cl)c3)n(CC(F)(F)F)n2)ccn1.COc1cc(N2CC3CCC(C2)C3N)ccn1.FC(F)(F)Cn1nc(Br)nc1Oc1cccc(Cl)c1.

What is the InChIKey of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

The InChIKey is VMQPEXSAYFRFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2.C13H19N3O.C10H6BrClF3N3O/c1-34-22-10-18(7-8-29-22)32-12-15-5-6-16(13-32)20(15)11-21-30-23(33(31-21)14-24(26,27)28)35-19-4-2-3-17(25)9-19;1-17-12-6-11(4-5-15-12)16-7-9-2-3-10(8-16)13(9)14;11-8-16-9(18(17-8)5-10(13,14)15)19-7-3-1-2-6(12)4-7/h2-4,7-10,15-16,20H,5-6,11-14H2,1H3;4-6,9-10,13H,2-3,7-8,14H2,1H3;1-4H,5H2.

What are the key properties of 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine?

3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 1097.79 g/mol, XLogP of 10.71, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole;8-[[5-(3-chlorophenoxy)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octane;3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 161340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).