methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C28H27F3N6O3S — CID 58366426

About methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366426) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58366426
• Molecular Formula: C28H27F3N6O3S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.18
• IUPAC Name: methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C28H27F3N6O3S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)25-14-32-26(41-25)33-27(39)40-2)12-24(38)20-9-19(15-36-7-3-4-8-36)10-21(13-20)28(29,30)31/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3,(H,32,33,39)
• InChIKey: BDVGLJTZRSRZCW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366426) is methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is BDVGLJTZRSRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)25-14-32-26(41-25)33-27(39)40-2)12-24(38)20-9-19(15-36-7-3-4-8-36)10-21(13-20)28(29,30)31/h5-6,9-11,13-14,16H,3-4,7-8,12,15H2,1-2H3,(H,32,33,39).

What are the key properties of methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 584.62 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[1-[2-methyl-5-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).