[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone

C33H33F5N2O4S — CID 155307793

About [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone

[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 155307793) has the molecular formula C33H33F5N2O4S and a molecular weight of 648.69 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 155307793
• Molecular Formula: C33H33F5N2O4S
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.21
• IUPAC Name: [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1
• InChI: InChI=1S/C33H33F5N2O4S/c1-39-16-13-21(14-17-39)31(41)40-18-15-32(45(42,43)25-9-6-23(34)7-10-25)27-11-8-24(19-22(27)5-12-30(32)40)44-20-26-28(33(36,37)38)3-2-4-29(26)35/h2-4,6-11,19,21,30H,5,12-18,20H2,1H3/t30-,32-/m1/s1
• InChIKey: OMSIULAYLPKQDX-XLJNKUFUSA-N
• XLogP: 6.12
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone (CID 155307793) is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)CC1.

What is the InChIKey of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is OMSIULAYLPKQDX-XLJNKUFUSA-N. The full InChI is InChI=1S/C33H33F5N2O4S/c1-39-16-13-21(14-17-39)31(41)40-18-15-32(45(42,43)25-9-6-23(34)7-10-25)27-11-8-24(19-22(27)5-12-30(32)40)44-20-26-28(33(36,37)38)3-2-4-29(26)35/h2-4,6-11,19,21,30H,5,12-18,20H2,1H3/t30-,32-/m1/s1.

What are the key properties of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone?

[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 648.69 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 155307793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).