(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide

C27H28F4N2O3 — CID 69043156

About (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide

(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 69043156) has the molecular formula C27H28F4N2O3 and a molecular weight of 504.52 g/mol. Its IUPAC name is (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
• PubChem CID: 69043156
• Molecular Formula: C27H28F4N2O3
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.20
• IUPAC Name: (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide
• SMILES: CNC(=O)[C@@H](c1ccc(F)cc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H28F4N2O3/c1-32-26(34)25(19-8-12-21(28)13-9-19)33(22-14-15-23(35-2)24(17-22)36-3)16-4-5-18-6-10-20(11-7-18)27(29,30)31/h6-15,17,25H,4-5,16H2,1-3H3,(H,32,34)/t25-/m1/s1
• InChIKey: MGFWOLWSFGPCTA-RUZDIDTESA-N
• XLogP: 5.79
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?

The IUPAC name of (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide (CID 69043156) is (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide.

What is the SMILES notation for (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?

The canonical SMILES for (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)[C@@H](c1ccc(F)cc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?

The InChIKey is MGFWOLWSFGPCTA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F4N2O3/c1-32-26(34)25(19-8-12-21(28)13-9-19)33(22-14-15-23(35-2)24(17-22)36-3)16-4-5-18-6-10-20(11-7-18)27(29,30)31/h6-15,17,25H,4-5,16H2,1-3H3,(H,32,34)/t25-/m1/s1.

What are the key properties of (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide?

(2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 504.52 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3,4-dimethoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 69043156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).