N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C28H32F3N7O3 — CID 58366781

About N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366781) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366781
• Molecular Formula: C28H32F3N7O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(COCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
• InChI: InChI=1S/C28H32F3N7O3/c1-17-7-8-19(12-25(17)38-15-24(34-35-38)22-14-32-37(5)18(22)2)27(39)33-23-13-21(28(29,30)31)11-20(26(23)40-6)16-41-10-9-36(3)4/h7-8,11-15H,9-10,16H2,1-6H3,(H,33,39)
• InChIKey: PMVSQMSCRPYOLH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366781) is N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is COc1c(COCCN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.

What is the InChIKey of N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is PMVSQMSCRPYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-17-7-8-19(12-25(17)38-15-24(34-35-38)22-14-32-37(5)18(22)2)27(39)33-23-13-21(28(29,30)31)11-20(26(23)40-6)16-41-10-9-36(3)4/h7-8,11-15H,9-10,16H2,1-6H3,(H,33,39).

What are the key properties of N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 571.60 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).