(3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one

C27H34F3NO2 — CID 57296193

About (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one (PubChem CID 57296193) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
• PubChem CID: 57296193
• Molecular Formula: C27H34F3NO2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.25
• IUPAC Name: (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one
• SMILES: CC1[C@@H]2[C@@H](CC[C@]3(C)CC(Oc4ccc(C(F)(F)F)cc4)C[C@@H]23)[C@@]2(C)CCC(=O)C=C2N1C
• InChI: InChI=1S/C27H34F3NO2/c1-16-24-21(26(3)12-9-18(32)13-23(26)31(16)4)10-11-25(2)15-20(14-22(24)25)33-19-7-5-17(6-8-19)27(28,29)30/h5-8,13,16,20-22,24H,9-12,14-15H2,1-4H3/t16?,20?,21-,22+,24-,25-,26-/m1/s1
• InChIKey: GOCPGMGJZCKKRB-GZMMHFATSA-N
• XLogP: 6.48
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?

The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one (CID 57296193) is (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one is CC1[C@@H]2[C@@H](CC[C@]3(C)CC(Oc4ccc(C(F)(F)F)cc4)C[C@@H]23)[C@@]2(C)CCC(=O)C=C2N1C.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?

The InChIKey is GOCPGMGJZCKKRB-GZMMHFATSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-16-24-21(26(3)12-9-18(32)13-23(26)31(16)4)10-11-25(2)15-20(14-22(24)25)33-19-7-5-17(6-8-19)27(28,29)30/h5-8,13,16,20-22,24H,9-12,14-15H2,1-4H3/t16?,20?,21-,22+,24-,25-,26-/m1/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one?

(3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one has a molecular weight of 461.57 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aR)-4,5,9a,11a-tetramethyl-2-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 57296193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).