ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate

C39H46F6N4O8 — CID 142684994

About ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142684994) has the molecular formula C39H46F6N4O8 and a molecular weight of 812.80 g/mol. Its IUPAC name is ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 142684994
• Molecular Formula: C39H46F6N4O8
• Molecular Weight: 812.80 g/mol
• Exact Mass: 812.32
• IUPAC Name: ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)CCCOc1ccc2c(c1)C(Nc1ncc(OCCCC(=O)OCC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)CC(CC)N2C(=O)OCC
• InChI: InChI=1S/C39H46F6N4O8/c1-5-27-21-30(29-22-28(56-15-9-11-34(50)53-6-2)13-14-32(29)49(27)37(52)55-8-4)47-36-46-23-33(57-16-10-12-35(51)54-7-3)31(48-36)19-24-17-25(38(40,41)42)20-26(18-24)39(43,44)45/h13-14,17-18,20,22-23,27,30H,5-12,15-16,19,21H2,1-4H3,(H,46,47,48)
• InChIKey: FTORUJNJNMNQMB-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 138.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.80
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142684994) is ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)CCCOc1ccc2c(c1)C(Nc1ncc(OCCCC(=O)OCC)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n1)CC(CC)N2C(=O)OCC.

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

The InChIKey is FTORUJNJNMNQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F6N4O8/c1-5-27-21-30(29-22-28(56-15-9-11-34(50)53-6-2)13-14-32(29)49(27)37(52)55-8-4)47-36-46-23-33(57-16-10-12-35(51)54-7-3)31(48-36)19-24-17-25(38(40,41)42)20-26(18-24)39(43,44)45/h13-14,17-18,20,22-23,27,30H,5-12,15-16,19,21H2,1-4H3,(H,46,47,48).

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

ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 812.80 g/mol, XLogP of 8.85, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-ethoxy-4-oxobutoxy)pyrimidin-2-yl]amino]-6-(4-ethoxy-4-oxobutoxy)-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142684994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).