(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

C25H32F3NO2 — CID 67222898

About (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67222898) has the molecular formula C25H32F3NO2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 67222898
• Molecular Formula: C25H32F3NO2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.24
• IUPAC Name: (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
• SMILES: C[C@]12CC[C@@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC(Oc1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C25H32F3NO2/c1-23-11-9-19-18(7-8-21-24(19,2)12-10-22(30)29-21)20(23)13-17(14-23)31-16-5-3-15(4-6-16)25(26,27)28/h3-6,17-21H,7-14H2,1-2H3,(H,29,30)/t17?,18-,19-,20+,21?,23-,24-/m1/s1
• InChIKey: XXVSDMLRMQYHPG-OUEWXHKJSA-N
• XLogP: 5.97
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 67222898) is (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is C[C@]12CC[C@@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC(Oc1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is XXVSDMLRMQYHPG-OUEWXHKJSA-N. The full InChI is InChI=1S/C25H32F3NO2/c1-23-11-9-19-18(7-8-21-24(19,2)12-10-22(30)29-21)20(23)13-17(14-23)31-16-5-3-15(4-6-16)25(26,27)28/h3-6,17-21H,7-14H2,1-2H3,(H,29,30)/t17?,18-,19-,20+,21?,23-,24-/m1/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 435.53 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-2-[4-(trifluoromethyl)phenoxy]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67222898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).