2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

C28H36F3N3O2 — CID 11295063

About 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (PubChem CID 11295063) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
• PubChem CID: 11295063
• Molecular Formula: C28H36F3N3O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
• SMILES: CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)NC(c4ccccn4)C(F)(F)F)C3CCC12
• InChI: InChI=1S/C28H36F3N3O2/c1-26-13-11-20-18(8-10-22-27(20,2)14-12-24(36)34(22)3)19(26)9-7-17(26)16-23(35)33-25(28(29,30)31)21-6-4-5-15-32-21/h4-6,12,14-15,17-20,22,25H,7-11,13,16H2,1-3H3,(H,33,35)/t17-,18?,19?,20?,22?,25?,26-,27-/m1/s1
• InChIKey: AFOZEDGRHXCCRN-FEVIVSNYSA-N
• XLogP: 5.45
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide (CID 11295063) is 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)NC(c4ccccn4)C(F)(F)F)C3CCC12.

What is the InChIKey of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?

The InChIKey is AFOZEDGRHXCCRN-FEVIVSNYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-26-13-11-20-18(8-10-22-27(20,2)14-12-24(36)34(22)3)19(26)9-7-17(26)16-23(35)33-25(28(29,30)31)21-6-4-5-15-32-21/h4-6,12,14-15,17-20,22,25H,7-11,13,16H2,1-3H3,(H,33,35)/t17-,18?,19?,20?,22?,25?,26-,27-/m1/s1.

What are the key properties of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide?

2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide has a molecular weight of 503.61 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 11295063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).