[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone

C27H29F5N2O3S — CID 122676218

About [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone (PubChem CID 122676218) has the molecular formula C27H29F5N2O3S and a molecular weight of 559.62 g/mol. Its IUPAC name is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone
• PubChem CID: 122676218
• Molecular Formula: C27H29F5N2O3S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.20
• IUPAC Name: [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone
• SMILES: [2H]C([2H])([2H])N1C(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O
• InChI: InChI=1S/C27H29F5N2O3S/c1-25(29,27(30,31)32)19-6-9-21-18(15-19)5-10-23-26(21,16-17-3-7-20(28)8-4-17)12-13-34(23)24(35)22-11-14-38(36,37)33(22)2/h3-4,6-9,15,22-23H,5,10-14,16H2,1-2H3/t22?,23-,25?,26-/m1/s1/i2D3
• InChIKey: PRIGAIPUJCUKFM-AAOVSTOASA-N
• XLogP: 4.63
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone?

The IUPAC name of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone (CID 122676218) is [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone.

What is the SMILES notation for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone?

The canonical SMILES for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone is [2H]C([2H])([2H])N1C(C(=O)N2CC[C@@]3(Cc4ccc(F)cc4)c4ccc(C(C)(F)C(F)(F)F)cc4CC[C@@H]23)CCS1(=O)=O.

What is the InChIKey of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone?

The InChIKey is PRIGAIPUJCUKFM-AAOVSTOASA-N. The full InChI is InChI=1S/C27H29F5N2O3S/c1-25(29,27(30,31)32)19-6-9-21-18(15-19)5-10-23-26(21,16-17-3-7-20(28)8-4-17)12-13-34(23)24(35)22-11-14-38(36,37)33(22)2/h3-4,6-9,15,22-23H,5,10-14,16H2,1-2H3/t22?,23-,25?,26-/m1/s1/i2D3.

What are the key properties of [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone?

[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone has a molecular weight of 559.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[1,1-dioxo-2-(trideuteriomethyl)-1,2-thiazolidin-3-yl]methanone is sourced from PubChem (CID 122676218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).