1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol

C27H32ClF3N2O4S — CID 154369701

About 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol

1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol (PubChem CID 154369701) has the molecular formula C27H32ClF3N2O4S and a molecular weight of 573.08 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol
• PubChem CID: 154369701
• Molecular Formula: C27H32ClF3N2O4S
• Molecular Weight: 573.08 g/mol
• Exact Mass: 572.17
• IUPAC Name: 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol
• SMILES: CCOCCOc1ccc(CC(C)N(CC(O)c2cccc(Cl)c2)CC(O)c2csc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C27H32ClF3N2O4S/c1-3-36-11-12-37-22-9-7-19(8-10-22)13-18(2)33(15-24(34)20-5-4-6-21(28)14-20)16-25(35)23-17-38-26(32-23)27(29,30)31/h4-10,14,17-18,24-25,34-35H,3,11-13,15-16H2,1-2H3
• InChIKey: VKSWYSPOKKUJFI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol?

The IUPAC name of 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol (CID 154369701) is 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol.

What is the SMILES notation for 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol?

The canonical SMILES for 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol is CCOCCOc1ccc(CC(C)N(CC(O)c2cccc(Cl)c2)CC(O)c2csc(C(F)(F)F)n2)cc1.

What is the InChIKey of 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol?

The InChIKey is VKSWYSPOKKUJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O4S/c1-3-36-11-12-37-22-9-7-19(8-10-22)13-18(2)33(15-24(34)20-5-4-6-21(28)14-20)16-25(35)23-17-38-26(32-23)27(29,30)31/h4-10,14,17-18,24-25,34-35H,3,11-13,15-16H2,1-2H3.

What are the key properties of 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol?

1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol has a molecular weight of 573.08 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol is sourced from PubChem (CID 154369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).