4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C37H34F6N4O4 — CID 24758986

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 24758986) has the molecular formula C37H34F6N4O4 and a molecular weight of 712.69 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 24758986
• Molecular Formula: C37H34F6N4O4
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.25
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C37H34F6N4O4/c1-22(2)24-10-11-32(50-3)30(16-24)34-26(15-25-7-4-5-8-31(25)46-34)21-47(35-44-18-29(19-45-35)51-12-6-9-33(48)49)20-23-13-27(36(38,39)40)17-28(14-23)37(41,42)43/h4-5,7-8,10-11,13-19,22H,6,9,12,20-21H2,1-3H3,(H,48,49)
• InChIKey: YZCYENPGUSAJDN-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	9.31
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-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 24758986) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is YZCYENPGUSAJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6N4O4/c1-22(2)24-10-11-32(50-3)30(16-24)34-26(15-25-7-4-5-8-31(25)46-34)21-47(35-44-18-29(19-45-35)51-12-6-9-33(48)49)20-23-13-27(36(38,39)40)17-28(14-23)37(41,42)43/h4-5,7-8,10-11,13-19,22H,6,9,12,20-21H2,1-3H3,(H,48,49).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 712.69 g/mol, XLogP of 9.31, 13 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-[[2-(2-methoxy-5-propan-2-ylphenyl)quinolin-3-yl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 24758986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).