ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C26H31F3N2O3 — CID 59172372

About ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59172372) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 59172372
• Molecular Formula: C26H31F3N2O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1CC
• InChI: InChI=1S/C26H31F3N2O3/c1-6-21-14-24(22-12-16(3)8-9-23(22)31(21)25(33)34-7-2)30(18(5)32)15-19-10-17(4)11-20(13-19)26(27,28)29/h8-13,21,24H,6-7,14-15H2,1-5H3/t21-,24+/m1/s1
• InChIKey: DNHMEORLLWKABY-QPPBQGQZSA-N
• XLogP: 6.56
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59172372) is ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is DNHMEORLLWKABY-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-6-21-14-24(22-12-16(3)8-9-23(22)31(21)25(33)34-7-2)30(18(5)32)15-19-10-17(4)11-20(13-19)26(27,28)29/h8-13,21,24H,6-7,14-15H2,1-5H3/t21-,24+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[acetyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59172372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).