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

C35H33F9N4O4 — CID 23641378

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641378) has the molecular formula C35H33F9N4O4 and a molecular weight of 744.65 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]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)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641378
• Molecular Formula: C35H33F9N4O4
• Molecular Weight: 744.65 g/mol
• Exact Mass: 744.24
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOc1ccc(C(C)C)nc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C35H33F9N4O4/c1-4-51-29-10-9-28(20(2)3)47-31(29)27-8-7-23(33(36,37)38)14-22(27)19-48(32-45-16-26(17-46-32)52-11-5-6-30(49)50)18-21-12-24(34(39,40)41)15-25(13-21)35(42,43)44/h7-10,12-17,20H,4-6,11,18-19H2,1-3H3,(H,49,50)
• InChIKey: VYOTVXQBTLFQCT-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.65
LogP ≤ 5	9.57
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-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]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)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641378) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-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-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]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)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOc1ccc(C(C)C)nc1-c1ccc(C(F)(F)F)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)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is VYOTVXQBTLFQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F9N4O4/c1-4-51-29-10-9-28(20(2)3)47-31(29)27-8-7-23(33(36,37)38)14-22(27)19-48(32-45-16-26(17-46-32)52-11-5-6-30(49)50)18-21-12-24(34(39,40)41)15-25(13-21)35(42,43)44/h7-10,12-17,20H,4-6,11,18-19H2,1-3H3,(H,49,50).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 744.65 g/mol, XLogP of 9.57, 14 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-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).