sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C34H30F9N4NaO4 — CID 25218231

About sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 25218231) has the molecular formula C34H30F9N4NaO4 and a molecular weight of 752.61 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 25218231
• Molecular Formula: C34H30F9N4NaO4
• Molecular Weight: 752.61 g/mol
• Exact Mass: 752.20
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1ccc(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.[Na+]
• InChI: InChI=1S/C34H31F9N4O4.Na/c1-19(2)27-8-9-28(50-3)30(46-27)26-7-6-22(32(35,36)37)13-21(26)18-47(31-44-15-25(16-45-31)51-10-4-5-29(48)49)17-20-11-23(33(38,39)40)14-24(12-20)34(41,42)43;/h6-9,11-16,19H,4-5,10,17-18H2,1-3H3,(H,48,49);/q;+1/p-1
• InChIKey: HWGVVQABBBGIAN-UHFFFAOYSA-M
• XLogP: 4.85
• TPSA: 100.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 25218231) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1ccc(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.[Na+].

What is the InChIKey of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is HWGVVQABBBGIAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31F9N4O4.Na/c1-19(2)27-8-9-28(50-3)30(46-27)26-7-6-22(32(35,36)37)13-21(26)18-47(31-44-15-25(16-45-31)51-10-4-5-29(48)49)17-20-11-23(33(38,39)40)14-24(12-20)34(41,42)43;/h6-9,11-16,19H,4-5,10,17-18H2,1-3H3,(H,48,49);/q;+1/p-1.

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 752.61 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(3-methoxy-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 25218231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).