(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C23H28F3N3O4 — CID 129459527

About (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 129459527) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
• PubChem CID: 129459527
• Molecular Formula: C23H28F3N3O4
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.20
• IUPAC Name: (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
• SMILES: COCCOc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OC
• InChI: InChI=1S/C23H28F3N3O4/c1-28(13-16-8-9-20(32-3)21(12-16)33-11-10-31-2)14-17(30)15-29-19-7-5-4-6-18(19)27-22(29)23(24,25)26/h4-9,12,17,30H,10-11,13-15H2,1-3H3/t17-/m1/s1
• InChIKey: XTGLMUAGIQIHBK-QGZVFWFLSA-N
• XLogP: 3.58
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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 (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 129459527) is (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is COCCOc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OC.

What is the InChIKey of (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

The InChIKey is XTGLMUAGIQIHBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c1-28(13-16-8-9-20(32-3)21(12-16)33-11-10-31-2)14-17(30)15-29-19-7-5-4-6-18(19)27-22(29)23(24,25)26/h4-9,12,17,30H,10-11,13-15H2,1-3H3/t17-/m1/s1.

What are the key properties of (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?

(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 467.49 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 129459527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).