methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate

C29H32F3N7O4 — CID 58366669

About methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate

methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate (PubChem CID 58366669) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate
• PubChem CID: 58366669
• Molecular Formula: C29H32F3N7O4
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.25
• IUPAC Name: methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)n1C
• InChI: InChI=1S/C29H32F3N7O4/c1-16(2)7-9-18-11-20(29(30,31)32)13-21(25(18)42-5)34-26(40)19-10-8-17(3)23(12-19)39-15-22(36-37-39)24-14-33-27(38(24)4)35-28(41)43-6/h8,10-16H,7,9H2,1-6H3,(H,34,40)(H,33,35,41)
• InChIKey: KTWHSYGEWDRCSJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate (CID 58366669) is methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)n1C.

What is the InChIKey of methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate?

The InChIKey is KTWHSYGEWDRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c1-16(2)7-9-18-11-20(29(30,31)32)13-21(25(18)42-5)34-26(40)19-10-8-17(3)23(12-19)39-15-22(36-37-39)24-14-33-27(38(24)4)35-28(41)43-6/h8,10-16H,7,9H2,1-6H3,(H,34,40)(H,33,35,41).

What are the key properties of methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate?

methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate has a molecular weight of 599.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1-methylimidazol-2-yl]carbamate is sourced from PubChem (CID 58366669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).