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

C26H28F9N5O2 — CID 143203132

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

ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 143203132) has the molecular formula C26H28F9N5O2 and a molecular weight of 613.53 g/mol. Its IUPAC name is ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 143203132
• Molecular Formula: C26H28F9N5O2
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.21
• IUPAC Name: ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2C([C@@H](/C(N)=N/N(C)N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
• InChI: InChI=1S/C26H28F9N5O2/c1-4-17-12-19(18-11-14(24(27,28)29)6-7-20(18)40(17)23(41)42-5-2)21(22(36)38-39(3)37)13-8-15(25(30,31)32)10-16(9-13)26(33,34)35/h6-11,17,19,21H,4-5,12,37H2,1-3H3,(H2,36,38)/t17?,19?,21-/m0/s1
• InChIKey: UZRQELAQSQNGIK-XTXLOEGASA-N
• XLogP: 6.83
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 143203132) is ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C([C@@H](/C(N)=N/N(C)N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC.

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

The InChIKey is UZRQELAQSQNGIK-XTXLOEGASA-N. The full InChI is InChI=1S/C26H28F9N5O2/c1-4-17-12-19(18-11-14(24(27,28)29)6-7-20(18)40(17)23(41)42-5-2)21(22(36)38-39(3)37)13-8-15(25(30,31)32)10-16(9-13)26(33,34)35/h6-11,17,19,21H,4-5,12,37H2,1-3H3,(H2,36,38)/t17?,19?,21-/m0/s1.

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

ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 613.53 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,2Z)-2-amino-2-[amino(methyl)hydrazinylidene]-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 143203132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).