carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C28H27F6N3O5 — CID 123250388

About carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 123250388) has the molecular formula C28H27F6N3O5 and a molecular weight of 599.53 g/mol. Its IUPAC name is carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 123250388
• Molecular Formula: C28H27F6N3O5
• Molecular Weight: 599.53 g/mol
• Exact Mass: 599.19
• IUPAC Name: carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncco2)C[C@H]1CC.O=C=O
• InChI: InChI=1S/C27H27F6N3O3.CO2/c1-4-20-14-23(21-10-16(3)6-7-22(21)36(20)25(37)38-5-2)35(24-34-8-9-39-24)15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33;2-1-3/h6-13,20,23H,4-5,14-15H2,1-3H3;/t20-,23+;/m1./s1
• InChIKey: KVENXSIFSIDCLK-ZOLWKPHLSA-N
• XLogP: 7.33
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 123250388) is carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncco2)C[C@H]1CC.O=C=O.

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

The InChIKey is KVENXSIFSIDCLK-ZOLWKPHLSA-N. The full InChI is InChI=1S/C27H27F6N3O3.CO2/c1-4-20-14-23(21-10-16(3)6-7-22(21)36(20)25(37)38-5-2)35(24-34-8-9-39-24)15-17-11-18(26(28,29)30)13-19(12-17)27(31,32)33;2-1-3/h6-13,20,23H,4-5,14-15H2,1-3H3;/t20-,23+;/m1./s1.

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

carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 599.53 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1,3-oxazol-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 123250388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).