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

C27H26ClF3N6O3S — CID 58366530

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

methyl N-[5-[1-[5-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366530) has the molecular formula C27H26ClF3N6O3S and a molecular weight of 607.06 g/mol. Its IUPAC name is methyl N-[5-[1-[5-[[4-chloro-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-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58366530
• Molecular Formula: C27H26ClF3N6O3S
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.14
• IUPAC Name: methyl N-[5-[1-[5-[[4-chloro-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(CCC(C)C)c(Cl)c(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C27H26ClF3N6O3S/c1-14(2)5-7-16-9-18(11-19(23(16)28)27(29,30)31)33-24(38)17-8-6-15(3)21(10-17)37-13-20(35-36-37)22-12-32-25(41-22)34-26(39)40-4/h6,8-14H,5,7H2,1-4H3,(H,33,38)(H,32,34,39)
• InChIKey: BMUCEOQNAKZDCZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[5-[[4-chloro-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-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366530) is methyl N-[5-[1-[5-[[4-chloro-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-[[4-chloro-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-[[4-chloro-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(CCC(C)C)c(Cl)c(C(F)(F)F)c4)ccc3C)nn2)s1.

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

The InChIKey is BMUCEOQNAKZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3S/c1-14(2)5-7-16-9-18(11-19(23(16)28)27(29,30)31)33-24(38)17-8-6-15(3)21(10-17)37-13-20(35-36-37)22-12-32-25(41-22)34-26(39)40-4/h6,8-14H,5,7H2,1-4H3,(H,33,38)(H,32,34,39).

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

methyl N-[5-[1-[5-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 607.06 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[1-[5-[[4-chloro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).