ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate

C26H24F6N2O6 — CID 87955661

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate (PubChem CID 87955661) has the molecular formula C26H24F6N2O6 and a molecular weight of 574.47 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate
• PubChem CID: 87955661
• Molecular Formula: C26H24F6N2O6
• Molecular Weight: 574.47 g/mol
• Exact Mass: 574.15
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2cc3c(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C)COC3=O
• InChI: InChI=1S/C26H24F6N2O6/c1-4-39-24(37)34-13(2)5-20(19-8-15-12-40-22(35)18(15)10-21(19)34)33(23(36)38-3)11-14-6-16(25(27,28)29)9-17(7-14)26(30,31)32/h6-10,13,20H,4-5,11-12H2,1-3H3/t13-,20+/m1/s1
• InChIKey: YMHBAOVTGKRRLA-XCLFUZPHSA-N
• XLogP: 6.46
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate (CID 87955661) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate is CCOC(=O)N1c2cc3c(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C)COC3=O.

What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate?

The InChIKey is YMHBAOVTGKRRLA-XCLFUZPHSA-N. The full InChI is InChI=1S/C26H24F6N2O6/c1-4-39-24(37)34-13(2)5-20(19-8-15-12-40-22(35)18(15)10-21(19)34)33(23(36)38-3)11-14-6-16(25(27,28)29)9-17(7-14)26(30,31)32/h6-10,13,20H,4-5,11-12H2,1-3H3/t13-,20+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate?

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate has a molecular weight of 574.47 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-8-oxo-2,3,4,6-tetrahydrofuro[3,4-g]quinoline-1-carboxylate is sourced from PubChem (CID 87955661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).