4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H39F3N4O3 — CID 70641945

About 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 70641945) has the molecular formula C35H39F3N4O3 and a molecular weight of 620.72 g/mol. Its IUPAC name is 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 70641945
• Molecular Formula: C35H39F3N4O3
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.30
• IUPAC Name: 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)nc(C)c2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H39F3N4O3/c1-21(2)32-16-31(24(5)25(6)41-32)30-10-9-22(3)13-27(30)20-42(19-26-12-23(4)14-28(15-26)35(36,37)38)34-39-17-29(18-40-34)45-11-7-8-33(43)44/h9-10,12-18,21H,7-8,11,19-20H2,1-6H3,(H,43,44)
• InChIKey: DNGFDSNSMFCJQH-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 70641945) is 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)nc(C)c2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DNGFDSNSMFCJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O3/c1-21(2)32-16-31(24(5)25(6)41-32)30-10-9-22(3)13-27(30)20-42(19-26-12-23(4)14-28(15-26)35(36,37)38)34-39-17-29(18-40-34)45-11-7-8-33(43)44/h9-10,12-18,21H,7-8,11,19-20H2,1-6H3,(H,43,44).

What are the key properties of 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 620.72 g/mol, XLogP of 8.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(2,3-dimethyl-6-propan-2-yl-4-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 70641945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).