methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate

C27H31F3N2O5S — CID 172682013

About methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate (PubChem CID 172682013) has the molecular formula C27H31F3N2O5S and a molecular weight of 552.62 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate
• PubChem CID: 172682013
• Molecular Formula: C27H31F3N2O5S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.19
• IUPAC Name: methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(CC(C)N(CCc2ccccc2)CC(O)(OC)c2csc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H31F3N2O5S/c1-19(15-21-9-11-22(12-10-21)37-16-24(33)35-2)32(14-13-20-7-5-4-6-8-20)18-26(34,36-3)23-17-38-25(31-23)27(28,29)30/h4-12,17,19,34H,13-16,18H2,1-3H3
• InChIKey: ANMZATJTMYUEOV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate (CID 172682013) is methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)N(CCc2ccccc2)CC(O)(OC)c2csc(C(F)(F)F)n2)cc1.

What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate?

The InChIKey is ANMZATJTMYUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O5S/c1-19(15-21-9-11-22(12-10-21)37-16-24(33)35-2)32(14-13-20-7-5-4-6-8-20)18-26(34,36-3)23-17-38-25(31-23)27(28,29)30/h4-12,17,19,34H,13-16,18H2,1-3H3.

What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate?

methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate has a molecular weight of 552.62 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate is sourced from PubChem (CID 172682013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).