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

C36H38F6N4O6 — CID 23642020

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23642020) has the molecular formula C36H38F6N4O6 and a molecular weight of 736.71 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23642020
• Molecular Formula: C36H38F6N4O6
• Molecular Weight: 736.71 g/mol
• Exact Mass: 736.27
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1ccc(C(C)C)nc1-c1cc(OC)c(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C36H38F6N4O6/c1-6-51-29-10-9-28(21(2)3)45-33(29)27-16-31(50-5)30(49-4)14-23(27)20-46(34-43-17-26(18-44-34)52-11-7-8-32(47)48)19-22-12-24(35(37,38)39)15-25(13-22)36(40,41)42/h9-10,12-18,21H,6-8,11,19-20H2,1-5H3,(H,47,48)
• InChIKey: VFMVASJJVNSECA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 116.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.71
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23642020) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C(C)C)nc1-c1cc(OC)c(OC)cc1CN(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-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is VFMVASJJVNSECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N4O6/c1-6-51-29-10-9-28(21(2)3)45-33(29)27-16-31(50-5)30(49-4)14-23(27)20-46(34-43-17-26(18-44-34)52-11-7-8-32(47)48)19-22-12-24(35(37,38)39)15-25(13-22)36(40,41)42/h9-10,12-18,21H,6-8,11,19-20H2,1-5H3,(H,47,48).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 736.71 g/mol, XLogP of 8.57, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-4,5-dimethoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23642020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).