2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C47H65F3N4O6S — CID 52953313

About 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 52953313) has the molecular formula C47H65F3N4O6S and a molecular weight of 871.12 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 52953313
• Molecular Formula: C47H65F3N4O6S
• Molecular Weight: 871.12 g/mol
• Exact Mass: 870.46
• IUPAC Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(Oc2ccccc2CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H64N4O4S.C2HF3O2/c1-31-17-19-38(20-18-31)53-42-16-11-10-15-35(42)29-48(37(30-47(8)9)26-44(3,4)5)27-33-13-12-14-34(23-33)28-49-41(21-22-54(49,51)52)43(50)46-40-25-36-24-39(32(40)2)45(36,6)7;3-2(4,5)1(6)7/h10-20,23,32,36-37,39-41H,21-22,24-30H2,1-9H3,(H,46,50);(H,6,7)/t32-,36+,37-,39-,40-,41?;/m0./s1
• InChIKey: UOVNUDGPOQLEKS-XAVZZPLPSA-N
• XLogP: 8.88
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.12
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 52953313) is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(Oc2ccccc2CN(Cc2cccc(CN3C(C(=O)N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UOVNUDGPOQLEKS-XAVZZPLPSA-N. The full InChI is InChI=1S/C45H64N4O4S.C2HF3O2/c1-31-17-19-38(20-18-31)53-42-16-11-10-15-35(42)29-48(37(30-47(8)9)26-44(3,4)5)27-33-13-12-14-34(23-33)28-49-41(21-22-54(49,51)52)43(50)46-40-25-36-24-39(32(40)2)45(36,6)7;3-2(4,5)1(6)7/h10-20,23,32,36-37,39-41H,21-22,24-30H2,1-9H3,(H,46,50);(H,6,7)/t32-,36+,37-,39-,40-,41?;/m0./s1.

What are the key properties of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 871.12 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(4-methylphenoxy)phenyl]methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 52953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).