2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate

C36H34F6N3O4S- — CID 150575960

About 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate

2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate (PubChem CID 150575960) has the molecular formula C36H34F6N3O4S- and a molecular weight of 718.74 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
• PubChem CID: 150575960
• Molecular Formula: C36H34F6N3O4S-
• Molecular Weight: 718.74 g/mol
• Exact Mass: 718.22
• IUPAC Name: 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
• SMILES: Cc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC(C)(C)C(=O)[O-]
• InChI: InChI=1S/C36H35F6N3O4S/c1-22-20-24(6-14-30(22)49-34(2,3)33(47)48)29(46)13-15-31-28(43-32(50-31)23-4-7-25(8-5-23)35(37,38)39)21-44-16-18-45(19-17-44)27-11-9-26(10-12-27)36(40,41)42/h4-12,14,20H,13,15-19,21H2,1-3H3,(H,47,48)/p-1
• InChIKey: IMUWJTNNBAULBI-UHFFFAOYSA-M
• XLogP: 7.20
• TPSA: 85.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate?

The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate (CID 150575960) is 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate.

What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate?

The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate is Cc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC(C)(C)C(=O)[O-].

What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate?

The InChIKey is IMUWJTNNBAULBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35F6N3O4S/c1-22-20-24(6-14-30(22)49-34(2,3)33(47)48)29(46)13-15-31-28(43-32(50-31)23-4-7-25(8-5-23)35(37,38)39)21-44-16-18-45(19-17-44)27-11-9-26(10-12-27)36(40,41)42/h4-12,14,20H,13,15-19,21H2,1-3H3,(H,47,48)/p-1.

What are the key properties of 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate?

2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate has a molecular weight of 718.74 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[2-methyl-4-[3-[2-[4-(trifluoromethyl)phenyl]-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate is sourced from PubChem (CID 150575960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).