N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

C30H34F3N3O3S — CID 19696553

About N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide

N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (PubChem CID 19696553) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
• PubChem CID: 19696553
• Molecular Formula: C30H34F3N3O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide
• SMILES: COc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C(N)C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H34F3N3O3S/c1-35(40(37,38)30(31,32)33)23-13-14-25(39-2)24(19-23)28(34)27-22-15-17-36(18-16-22)29(27)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,22,26-29H,15-18,34H2,1-2H3
• InChIKey: AJOAAZZHOKLDKL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide (CID 19696553) is N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is COc1ccc(N(C)S(=O)(=O)C(F)(F)F)cc1C(N)C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

The InChIKey is AJOAAZZHOKLDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-35(40(37,38)30(31,32)33)23-13-14-25(39-2)24(19-23)28(34)27-22-15-17-36(18-16-22)29(27)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,19,22,26-29H,15-18,34H2,1-2H3.

What are the key properties of N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide?

N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide has a molecular weight of 573.68 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[amino-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)methyl]-4-methoxyphenyl]-1,1,1-trifluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 19696553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).