2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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

C47H62F3N5O6S — CID 67216392

About 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 67216392) has the molecular formula C47H62F3N5O6S and a molecular weight of 882.10 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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: 67216392
• Molecular Formula: C47H62F3N5O6S
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.44
• IUPAC Name: 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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: C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN[C@@](Cc3ccccc3Oc3ccc(C#N)cc3)(CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H61N5O4S.C2HF3O2/c1-31-38-23-36(44(38,5)6)24-39(31)48-42(51)40-20-21-55(52,53)50(40)28-34-13-11-12-33(22-34)27-47-45(30-49(7)8,29-43(2,3)4)25-35-14-9-10-15-41(35)54-37-18-16-32(26-46)17-19-37;3-2(4,5)1(6)7/h9-19,22,31,36,38-40,47H,20-21,23-25,27-30H2,1-8H3,(H,48,51);(H,6,7)/t31-,36+,38-,39-,40?,45+;/m0./s1
• InChIKey: JEIXLRNHPBJBHH-HRYMTZGPSA-N
• XLogP: 8.14
• TPSA: 152.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 67216392) is 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 C[C@@H]1[C@@H](NC(=O)C2CCS(=O)(=O)N2Cc2cccc(CN[C@@](Cc3ccccc3Oc3ccc(C#N)cc3)(CN(C)C)CC(C)(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 JEIXLRNHPBJBHH-HRYMTZGPSA-N. The full InChI is InChI=1S/C45H61N5O4S.C2HF3O2/c1-31-38-23-36(44(38,5)6)24-39(31)48-42(51)40-20-21-55(52,53)50(40)28-34-13-11-12-33(22-34)27-47-45(30-49(7)8,29-43(2,3)4)25-35-14-9-10-15-41(35)54-37-18-16-32(26-46)17-19-37;3-2(4,5)1(6)7/h9-19,22,31,36,38-40,47H,20-21,23-25,27-30H2,1-8H3,(H,48,51);(H,6,7)/t31-,36+,38-,39-,40?,45+;/m0./s1.

What are the key properties of 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 882.10 g/mol, XLogP of 8.14, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-[2-(4-cyanophenoxy)phenyl]-2-[(dimethylamino)methyl]-4,4-dimethylpentan-2-yl]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 67216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).