4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium

C34H37F9N4O5Y — CID 170714962

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium (PubChem CID 170714962) has the molecular formula C34H37F9N4O5Y and a molecular weight of 841.58 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium
• PubChem CID: 170714962
• Molecular Formula: C34H37F9N4O5Y
• Molecular Weight: 841.58 g/mol
• Exact Mass: 841.17
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium
• SMILES: CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)CC1CC.[Y]
• InChI: InChI=1S/C32H31F9N4O5.C2H6.Y/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41;1-2;/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47);1-2H3
• InChIKey: FJTDMUNOFCTDGW-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.58
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium (CID 170714962) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium is CC.CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)CC1CC.[Y].

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium?

The InChIKey is FJTDMUNOFCTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F9N4O5.C2H6.Y/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41;1-2;/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47);1-2H3;.

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium has a molecular weight of 841.58 g/mol, XLogP of 9.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid;ethane;yttrium is sourced from PubChem (CID 170714962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).