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

C28H29F3N6O4S — CID 58366399

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

methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366399) has the molecular formula C28H29F3N6O4S and a molecular weight of 602.64 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]-1,3-thiazol-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]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58366399
• Molecular Formula: C28H29F3N6O4S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.19
• IUPAC Name: methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)s1
• InChI: InChI=1S/C28H29F3N6O4S/c1-15(2)6-8-17-10-19(28(29,30)31)12-20(24(17)40-4)33-25(38)18-9-7-16(3)22(11-18)37-14-21(35-36-37)23-13-32-26(42-23)34-27(39)41-5/h7,9-15H,6,8H2,1-5H3,(H,33,38)(H,32,34,39)
• InChIKey: CXSIBCBRWFJVCV-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.75
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]-1,3-thiazol-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]-1,3-thiazol-2-yl]carbamate (CID 58366399) is methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-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]-1,3-thiazol-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]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CCC(C)C)c4OC)ccc3C)nn2)s1.

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

The InChIKey is CXSIBCBRWFJVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4S/c1-15(2)6-8-17-10-19(28(29,30)31)12-20(24(17)40-4)33-25(38)18-9-7-16(3)22(11-18)37-14-21(35-36-37)23-13-32-26(42-23)34-27(39)41-5/h7,9-15H,6,8H2,1-5H3,(H,33,38)(H,32,34,39).

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]-1,3-thiazol-2-yl]carbamate?

methyl N-[5-[1-[5-[[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 602.64 g/mol, XLogP of 6.75, 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]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).