2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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

C47H65F3N4O5S — CID 52953358

About 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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-(2-methylphenyl)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 52953358) has the molecular formula C47H65F3N4O5S and a molecular weight of 855.12 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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-(2-methylphenyl)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: 52953358
• Molecular Formula: C47H65F3N4O5S
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.46
• IUPAC Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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: Cc1ccccc1-c1ccccc1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@H](CN(C)C)CC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H64N4O3S.C2HF3O2/c1-31-15-10-12-19-38(31)39-20-13-11-18-35(39)29-48(37(30-47(8)9)26-44(3,4)5)27-33-16-14-17-34(23-33)28-49-42(21-22-53(49,51)52)43(50)46-41-25-36-24-40(32(41)2)45(36,6)7;3-2(4,5)1(6)7/h10-20,23,32,36-37,40-42H,21-22,24-30H2,1-9H3,(H,46,50);(H,6,7)/t32-,36+,37-,40-,41-,42?;/m0./s1
• InChIKey: DTSMNBFZQDXBPG-KBNIIJDSSA-N
• XLogP: 8.75
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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-(2-methylphenyl)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 52953358) is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)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 Cc1ccccc1-c1ccccc1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@H](CN(C)C)CC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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 DTSMNBFZQDXBPG-KBNIIJDSSA-N. The full InChI is InChI=1S/C45H64N4O3S.C2HF3O2/c1-31-15-10-12-19-38(31)39-20-13-11-18-35(39)29-48(37(30-47(8)9)26-44(3,4)5)27-33-16-14-17-34(23-33)28-49-42(21-22-53(49,51)52)43(50)46-41-25-36-24-40(32(41)2)45(36,6)7;3-2(4,5)1(6)7/h10-20,23,32,36-37,40-42H,21-22,24-30H2,1-9H3,(H,46,50);(H,6,7)/t32-,36+,37-,40-,41-,42?;/m0./s1.

What are the key properties of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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-(2-methylphenyl)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 855.12 g/mol, XLogP of 8.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[[2-(2-methylphenyl)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 52953358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).