sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C35H31F9N3NaO5 — CID 23712766

About sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 23712766) has the molecular formula C35H31F9N3NaO5 and a molecular weight of 767.62 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 23712766
• Molecular Formula: C35H31F9N3NaO5
• Molecular Weight: 767.62 g/mol
• Exact Mass: 767.20
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1ccc(C(C)OC)cc1-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/C35H32F9N3O5.Na/c1-20(50-2)22-6-9-30(51-3)29(14-22)28-8-7-24(33(36,37)38)13-23(28)19-47(32-45-16-27(17-46-32)52-10-4-5-31(48)49)18-21-11-25(34(39,40)41)15-26(12-21)35(42,43)44;/h6-9,11-17,20H,4-5,10,18-19H2,1-3H3,(H,48,49);/q;+1/p-1
• InChIKey: NGYCFMTZKRPIBJ-UHFFFAOYSA-M
• XLogP: 5.04
• TPSA: 96.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.62
LogP ≤ 5	5.04
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-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 23712766) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-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-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1ccc(C(C)OC)cc1-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-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is NGYCFMTZKRPIBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H32F9N3O5.Na/c1-20(50-2)22-6-9-30(51-3)29(14-22)28-8-7-24(33(36,37)38)13-23(28)19-47(32-45-16-27(17-46-32)52-10-4-5-31(48)49)18-21-11-25(34(39,40)41)15-26(12-21)35(42,43)44;/h6-9,11-17,20H,4-5,10,18-19H2,1-3H3,(H,48,49);/q;+1/p-1.

What are the key properties of sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 767.62 g/mol, XLogP of 5.04, 14 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-[2-methoxy-5-(1-methoxyethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 23712766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).