ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H25F9N2O5 — CID 87839692

About ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87839692) has the molecular formula C26H25F9N2O5 and a molecular weight of 616.48 g/mol. Its IUPAC name is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87839692
• Molecular Formula: C26H25F9N2O5
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.16
• IUPAC Name: ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1CCC(CC(O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C26H25F9N2O5/c1-3-42-23(40)36-7-6-15(19-12-16(24(27,28)29)4-5-20(19)36)10-21(38)37(22(39)41-2)13-14-8-17(25(30,31)32)11-18(9-14)26(33,34)35/h4-5,8-9,11-12,15,21,38H,3,6-7,10,13H2,1-2H3
• InChIKey: RUQSISXDQGPOIO-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87839692) is ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1CCC(CC(O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2cc(C(F)(F)F)ccc21.

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

The InChIKey is RUQSISXDQGPOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O5/c1-3-42-23(40)36-7-6-15(19-12-16(24(27,28)29)4-5-20(19)36)10-21(38)37(22(39)41-2)13-14-8-17(25(30,31)32)11-18(9-14)26(33,34)35/h4-5,8-9,11-12,15,21,38H,3,6-7,10,13H2,1-2H3.

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

ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 616.48 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-hydroxyethyl]-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87839692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).