3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid

C25H35F3N2O4 — CID 11420333

About 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid

3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid (PubChem CID 11420333) has the molecular formula C25H35F3N2O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid
• PubChem CID: 11420333
• Molecular Formula: C25H35F3N2O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.25
• IUPAC Name: 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid
• SMILES: CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NC(CC(=O)O)C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C25H35F3N2O4/c1-23-10-8-17-15(5-7-19-24(17,2)11-9-21(32)30(19)3)16(23)6-4-14(23)12-20(31)29-18(13-22(33)34)25(26,27)28/h9,11,14-19H,4-8,10,12-13H2,1-3H3,(H,29,31)(H,33,34)/t14-,15+,16+,17+,18?,19-,23-,24-/m1/s1
• InChIKey: ZZJULIQJBHBFGU-VCDZQAMQSA-N
• XLogP: 4.15
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid?

The IUPAC name of 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid (CID 11420333) is 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid.

What is the SMILES notation for 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid?

The canonical SMILES for 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NC(CC(=O)O)C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid?

The InChIKey is ZZJULIQJBHBFGU-VCDZQAMQSA-N. The full InChI is InChI=1S/C25H35F3N2O4/c1-23-10-8-17-15(5-7-19-24(17,2)11-9-21(32)30(19)3)16(23)6-4-14(23)12-20(31)29-18(13-22(33)34)25(26,27)28/h9,11,14-19H,4-8,10,12-13H2,1-3H3,(H,29,31)(H,33,34)/t14-,15+,16+,17+,18?,19-,23-,24-/m1/s1.

What are the key properties of 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid?

3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 484.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,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]acetyl]amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 11420333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).