sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

C28H33F4N6NaO2S — CID 159186877

About sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate

sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 159186877) has the molecular formula C28H33F4N6NaO2S and a molecular weight of 616.66 g/mol. Its IUPAC name is sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 159186877
• Molecular Formula: C28H33F4N6NaO2S
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.22
• IUPAC Name: sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCN(CC)Cc1sc(Cc2cc(N3CCN(CCC(=O)[O-])CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1.[Na+]
• InChI: InChI=1S/C28H34F4N6O2S.Na/c1-4-36(5-2)17-23-27(19-12-20(28(30,31)32)14-21(29)13-19)35-25(41-23)16-22-15-24(34-18(3)33-22)38-10-8-37(9-11-38)7-6-26(39)40;/h12-15H,4-11,16-17H2,1-3H3,(H,39,40);/q;+1/p-1
• InChIKey: YDANTQACUBDIAD-UHFFFAOYSA-M
• XLogP: 0.77
• TPSA: 88.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 159186877) is sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCN(CC)Cc1sc(Cc2cc(N3CCN(CCC(=O)[O-])CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1.[Na+].

What is the InChIKey of sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is YDANTQACUBDIAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34F4N6O2S.Na/c1-4-36(5-2)17-23-27(19-12-20(28(30,31)32)14-21(29)13-19)35-25(41-23)16-22-15-24(34-18(3)33-22)38-10-8-37(9-11-38)7-6-26(39)40;/h12-15H,4-11,16-17H2,1-3H3,(H,39,40);/q;+1/p-1.

What are the key properties of sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?

sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 616.66 g/mol, XLogP of 0.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 159186877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).