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

C36H34F10N3NaO5 — CID 173000153

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

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (PubChem CID 173000153) has the molecular formula C36H34F10N3NaO5 and a molecular weight of 801.65 g/mol. Its IUPAC name is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• PubChem CID: 173000153
• Molecular Formula: C36H34F10N3NaO5
• Molecular Weight: 801.65 g/mol
• Exact Mass: 801.22
• IUPAC Name: sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride
• SMILES: COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.[H-].[Na+]
• InChI: InChI=1S/C36H33F10N3O5.Na.H/c1-19(2)25-12-27(30(52-3)14-29(25)37)26-13-28(36(44,45)46)31(53-4)10-21(26)18-49(33-47-15-24(16-48-33)54-7-5-6-32(50)51)17-20-8-22(34(38,39)40)11-23(9-20)35(41,42)43;;/h8-16,19H,5-7,17-18H2,1-4H3,(H,50,51);;/q;+1;-1
• InChIKey: FMFCQWPTQKMDOG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.65
LogP ≤ 5	7.05
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-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride?

The IUPAC name of sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride (CID 173000153) is sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride.

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

The canonical SMILES for sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is COc1cc(F)c(C(C)C)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.[H-].[Na+].

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

The InChIKey is FMFCQWPTQKMDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F10N3O5.Na.H/c1-19(2)25-12-27(30(52-3)14-29(25)37)26-13-28(36(44,45)46)31(53-4)10-21(26)18-49(33-47-15-24(16-48-33)54-7-5-6-32(50)51)17-20-8-22(34(38,39)40)11-23(9-20)35(41,42)43;;/h8-16,19H,5-7,17-18H2,1-4H3,(H,50,51);;/q;+1;-1.

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

sodium;4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride has a molecular weight of 801.65 g/mol, XLogP of 7.05, 14 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-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;hydride is sourced from PubChem (CID 173000153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).