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

C34H30F9N3O3 — CID 23641803

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641803) has the molecular formula C34H30F9N3O3 and a molecular weight of 699.61 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641803
• Molecular Formula: C34H30F9N3O3
• Molecular Weight: 699.61 g/mol
• Exact Mass: 699.21
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
• InChI: InChI=1S/C34H30F9N3O3/c1-20(2)22-5-3-6-23(13-22)29-9-8-25(32(35,36)37)14-24(29)19-46(31-44-16-28(17-45-31)49-10-4-7-30(47)48)18-21-11-26(33(38,39)40)15-27(12-21)34(41,42)43/h3,5-6,8-9,11-17,20H,4,7,10,18-19H2,1-2H3,(H,47,48)
• InChIKey: QUDQSCVPHIKGIB-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.61
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641803) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.

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

The InChIKey is QUDQSCVPHIKGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F9N3O3/c1-20(2)22-5-3-6-23(13-22)29-9-8-25(32(35,36)37)14-24(29)19-46(31-44-16-28(17-45-31)49-10-4-7-30(47)48)18-21-11-26(33(38,39)40)15-27(12-21)34(41,42)43/h3,5-6,8-9,11-17,20H,4,7,10,18-19H2,1-2H3,(H,47,48).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 699.61 g/mol, XLogP of 9.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).