[(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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone

C31H35F5N2O3 — CID 122676699

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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone (PubChem CID 122676699) has the molecular formula C31H35F5N2O3 and a molecular weight of 578.62 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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone
• PubChem CID: 122676699
• Molecular Formula: C31H35F5N2O3
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.26
• 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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone
• SMILES: CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3(O)CCN(C4COC4)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H35F5N2O3/c1-28(33,31(34,35)36)22-5-8-25-21(16-22)4-9-26-29(25,17-20-2-6-23(32)7-3-20)10-15-38(26)27(39)30(40)11-13-37(14-12-30)24-18-41-19-24/h2-3,5-8,16,24,26,40H,4,9-15,17-19H2,1H3/t26-,28?,29-/m1/s1
• InChIKey: RDRPPVCBYYTRDT-OIKXHLBWSA-N
• XLogP: 4.83
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone (CID 122676699) 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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)C3(O)CCN(C4COC4)CC3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.

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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone?

The InChIKey is RDRPPVCBYYTRDT-OIKXHLBWSA-N. The full InChI is InChI=1S/C31H35F5N2O3/c1-28(33,31(34,35)36)22-5-8-25-21(16-22)4-9-26-29(25,17-20-2-6-23(32)7-3-20)10-15-38(26)27(39)30(40)11-13-37(14-12-30)24-18-41-19-24/h2-3,5-8,16,24,26,40H,4,9-15,17-19H2,1H3/t26-,28?,29-/m1/s1.

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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone has a molecular weight of 578.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 122676699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).