sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride

C36H38F6N3NaO5 — CID 172998455

About sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (PubChem CID 172998455) has the molecular formula C36H38F6N3NaO5 and a molecular weight of 729.69 g/mol. Its IUPAC name is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• PubChem CID: 172998455
• Molecular Formula: C36H38F6N3NaO5
• Molecular Weight: 729.69 g/mol
• Exact Mass: 729.26
• IUPAC Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• SMILES: CCOc1ccc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.[H-].[Na+]
• InChI: InChI=1S/C36H37F6N3O5.Na.H/c1-5-49-28-9-10-30(31-16-24(22(2)3)8-11-32(31)48-4)25(15-28)21-45(34-43-18-29(19-44-34)50-12-6-7-33(46)47)20-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42;;/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,46,47);;/q;+1;-1
• InChIKey: UPKMHRNQJBITAV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.69
LogP ≤ 5	6.28
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 sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The IUPAC name of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (CID 172998455) is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

What is the SMILES notation for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The canonical SMILES for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is CCOc1ccc(-c2cc(C(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.[H-].[Na+].

What is the InChIKey of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The InChIKey is UPKMHRNQJBITAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3O5.Na.H/c1-5-49-28-9-10-30(31-16-24(22(2)3)8-11-32(31)48-4)25(15-28)21-45(34-43-18-29(19-44-34)50-12-6-7-33(46)47)20-23-13-26(35(37,38)39)17-27(14-23)36(40,41)42;;/h8-11,13-19,22H,5-7,12,20-21H2,1-4H3,(H,46,47);;/q;+1;-1.

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

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride has a molecular weight of 729.69 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-ethoxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is sourced from PubChem (CID 172998455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).