N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide

C24H23F3IN5O3 — CID 89311644

About N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide

N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide (PubChem CID 89311644) has the molecular formula C24H23F3IN5O3 and a molecular weight of 613.38 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide
• PubChem CID: 89311644
• Molecular Formula: C24H23F3IN5O3
• Molecular Weight: 613.38 g/mol
• Exact Mass: 613.08
• IUPAC Name: N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide
• SMILES: CCNC(=O)c1ccc(-n2nnc(C(=O)NC3CC3)c2COc2cccc(C(F)(F)F)c2CI)cc1
• InChI: InChI=1S/C24H23F3IN5O3/c1-2-29-22(34)14-6-10-16(11-7-14)33-19(21(31-32-33)23(35)30-15-8-9-15)13-36-20-5-3-4-18(17(20)12-28)24(25,26)27/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H,29,34)(H,30,35)
• InChIKey: HXVFXASHWQFART-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.38
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide?

The IUPAC name of N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide (CID 89311644) is N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide.

What is the SMILES notation for N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide?

The canonical SMILES for N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NC3CC3)c2COc2cccc(C(F)(F)F)c2CI)cc1.

What is the InChIKey of N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide?

The InChIKey is HXVFXASHWQFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3IN5O3/c1-2-29-22(34)14-6-10-16(11-7-14)33-19(21(31-32-33)23(35)30-15-8-9-15)13-36-20-5-3-4-18(17(20)12-28)24(25,26)27/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H,29,34)(H,30,35).

What are the key properties of N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide?

N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide has a molecular weight of 613.38 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide is sourced from PubChem (CID 89311644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).