N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide

C28H39F3N4O3 — CID 69490047

About N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide

N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide (PubChem CID 69490047) has the molecular formula C28H39F3N4O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

• Compound Name: N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide
• PubChem CID: 69490047
• Molecular Formula: C28H39F3N4O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.30
• IUPAC Name: N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide
• SMILES: CCCNc1cc(N(C(=O)CC(N)=O)C(CNCc2ccc(C)cc2C)C(O)CCC)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H39F3N4O3/c1-5-7-25(36)24(17-33-16-20-9-8-18(3)11-19(20)4)35(27(38)15-26(32)37)23-13-21(28(29,30)31)12-22(14-23)34-10-6-2/h8-9,11-14,24-25,33-34,36H,5-7,10,15-17H2,1-4H3,(H2,32,37)
• InChIKey: YWKYKHKZWMESBS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide?

The IUPAC name of N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide (CID 69490047) is N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide.

What is the SMILES notation for N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide?

The canonical SMILES for N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide is CCCNc1cc(N(C(=O)CC(N)=O)C(CNCc2ccc(C)cc2C)C(O)CCC)cc(C(F)(F)F)c1.

What is the InChIKey of N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide?

The InChIKey is YWKYKHKZWMESBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O3/c1-5-7-25(36)24(17-33-16-20-9-8-18(3)11-19(20)4)35(27(38)15-26(32)37)23-13-21(28(29,30)31)12-22(14-23)34-10-6-2/h8-9,11-14,24-25,33-34,36H,5-7,10,15-17H2,1-4H3,(H2,32,37).

What are the key properties of N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide?

N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 536.64 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 69490047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).