ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate

C53H60F6N4O6S2 — CID 87954949

About ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate (PubChem CID 87954949) has the molecular formula C53H60F6N4O6S2 and a molecular weight of 1027.21 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate
• PubChem CID: 87954949
• Molecular Formula: C53H60F6N4O6S2
• Molecular Weight: 1027.21 g/mol
• Exact Mass: 1026.39
• IUPAC Name: ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)(C)Oc1ccc(CN(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.CCOC(=O)C(C)(C)Oc1ccc(CN(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
• InChI: InChI=1S/C27H31F3N2O3S.C26H29F3N2O3S/c1-7-34-25(33)26(4,5)35-22-13-8-19(14-17(22)2)15-32(6)16-23-18(3)31-24(36-23)20-9-11-21(12-10-20)27(28,29)30;1-6-33-24(32)25(3,4)34-21-13-7-18(8-14-21)15-31(5)16-22-17(2)30-23(35-22)19-9-11-20(12-10-19)26(27,28)29/h8-14H,7,15-16H2,1-6H3;7-14H,6,15-16H2,1-5H3
• InChIKey: OJOKBZUJBWOFJI-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 103.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.21
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate (CID 87954949) is ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CN(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.CCOC(=O)C(C)(C)Oc1ccc(CN(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.

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

The InChIKey is OJOKBZUJBWOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3S.C26H29F3N2O3S/c1-7-34-25(33)26(4,5)35-22-13-8-19(14-17(22)2)15-32(6)16-23-18(3)31-24(36-23)20-9-11-21(12-10-20)27(28,29)30;1-6-33-24(32)25(3,4)34-21-13-7-18(8-14-21)15-31(5)16-22-17(2)30-23(35-22)19-9-11-20(12-10-19)26(27,28)29/h8-14H,7,15-16H2,1-6H3;7-14H,6,15-16H2,1-5H3.

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

ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate has a molecular weight of 1027.21 g/mol, XLogP of 13.29, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[2-methyl-4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[methyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 87954949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).