[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C22H22F9NO2 — CID 134491347

About [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 134491347) has the molecular formula C22H22F9NO2 and a molecular weight of 503.41 g/mol. Its IUPAC name is [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 134491347
• Molecular Formula: C22H22F9NO2
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.15
• IUPAC Name: [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: O=C([C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CC(F)(F)C[C@@H]1CO
• InChI: InChI=1S/C22H22F9NO2/c23-19(24)8-13(9-33)32(10-19)18(34)17-6-5-15-14-4-2-12(7-11(14)1-3-16(15)17)20(25,21(26,27)28)22(29,30)31/h2,4,7,13,15-17,33H,1,3,5-6,8-10H2/t13-,15+,16-,17-/m1/s1
• InChIKey: WACGGPWFPXUKEF-XLNGHYISSA-N
• XLogP: 5.26
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 134491347) is [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C([C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CC(F)(F)C[C@@H]1CO.

What is the InChIKey of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

The InChIKey is WACGGPWFPXUKEF-XLNGHYISSA-N. The full InChI is InChI=1S/C22H22F9NO2/c23-19(24)8-13(9-33)32(10-19)18(34)17-6-5-15-14-4-2-12(7-11(14)1-3-16(15)17)20(25,21(26,27)28)22(29,30)31/h2,4,7,13,15-17,33H,1,3,5-6,8-10H2/t13-,15+,16-,17-/m1/s1.

What are the key properties of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?

[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 503.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134491347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).