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

C28H27F9N2O3 — CID 139983037

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

ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 139983037) has the molecular formula C28H27F9N2O3 and a molecular weight of 610.52 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 139983037
• Molecular Formula: C28H27F9N2O3
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.19
• IUPAC Name: ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@@H]1C1CCC1
• InChI: InChI=1S/C28H27F9N2O3/c1-3-42-25(41)39-22-8-7-18(26(29,30)31)12-21(22)24(13-23(39)17-5-4-6-17)38(15(2)40)14-16-9-19(27(32,33)34)11-20(10-16)28(35,36)37/h7-12,17,23-24H,3-6,13-14H2,1-2H3/t23-,24-/m1/s1
• InChIKey: MILAYURXHXACLK-DNQXCXABSA-N
• XLogP: 8.37
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 139983037) is ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@@H]1C1CCC1.

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

The InChIKey is MILAYURXHXACLK-DNQXCXABSA-N. The full InChI is InChI=1S/C28H27F9N2O3/c1-3-42-25(41)39-22-8-7-18(26(29,30)31)12-21(22)24(13-23(39)17-5-4-6-17)38(15(2)40)14-16-9-19(27(32,33)34)11-20(10-16)28(35,36)37/h7-12,17,23-24H,3-6,13-14H2,1-2H3/t23-,24-/m1/s1.

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

ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 610.52 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4R)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 139983037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).