2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide

C27H29F3N2O — CID 69041685

About 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide

2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide (PubChem CID 69041685) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
• PubChem CID: 69041685
• Molecular Formula: C27H29F3N2O
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
• SMILES: CNC(=O)C(c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H29F3N2O/c1-19-11-16-24(18-20(19)2)32(25(26(33)31-3)22-9-5-4-6-10-22)17-7-8-21-12-14-23(15-13-21)27(28,29)30/h4-6,9-16,18,25H,7-8,17H2,1-3H3,(H,31,33)
• InChIKey: XSSJWAGTIYRTKF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?

The IUPAC name of 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide (CID 69041685) is 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide.

What is the SMILES notation for 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?

The canonical SMILES for 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide is CNC(=O)C(c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccc(C)c(C)c1.

What is the InChIKey of 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?

The InChIKey is XSSJWAGTIYRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-19-11-16-24(18-20(19)2)32(25(26(33)31-3)22-9-5-4-6-10-22)17-7-8-21-12-14-23(15-13-21)27(28,29)30/h4-6,9-16,18,25H,7-8,17H2,1-3H3,(H,31,33).

What are the key properties of 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?

2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide has a molecular weight of 454.54 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dimethyl-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 69041685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).