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

C34H29F10N4NaO5 — CID 25218369

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 25218369) has the molecular formula C34H29F10N4NaO5 and a molecular weight of 786.60 g/mol. Its IUPAC name is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 25218369
• Molecular Formula: C34H29F10N4NaO5
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.19
• IUPAC Name: sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1cc(F)c(C(C)(C)O)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/C34H30F10N4O5.Na/c1-31(2,51)29-25(35)13-26(52-3)28(47-29)24-7-6-20(32(36,37)38)11-19(24)17-48(30-45-14-23(15-46-30)53-8-4-5-27(49)50)16-18-9-21(33(39,40)41)12-22(10-18)34(42,43)44;/h6-7,9-15,51H,4-5,8,16-17H2,1-3H3,(H,49,50);/q;+1/p-1
• InChIKey: XIZQBTCFRABKLL-UHFFFAOYSA-M
• XLogP: 4.09
• TPSA: 120.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 25218369) is sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1cc(F)c(C(C)(C)O)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-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is XIZQBTCFRABKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30F10N4O5.Na/c1-31(2,51)29-25(35)13-26(52-3)28(47-29)24-7-6-20(32(36,37)38)11-19(24)17-48(30-45-14-23(15-46-30)53-8-4-5-27(49)50)16-18-9-21(33(39,40)41)12-22(10-18)34(42,43)44;/h6-7,9-15,51H,4-5,8,16-17H2,1-3H3,(H,49,50);/q;+1/p-1.

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

sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 786.60 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 25218369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).