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

C28H29F3N8O3S — CID 58366798

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

methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366798) has the molecular formula C28H29F3N8O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58366798
• Molecular Formula: C28H29F3N8O3S
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.20
• IUPAC Name: methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)OC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H29F3N8O3S/c1-4-37-7-9-38(10-8-37)21-13-19(28(29,30)31)12-20(14-21)33-25(40)18-6-5-17(2)23(11-18)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41)
• InChIKey: JOFJPOAIBFIOPF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366798) is methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-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-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)OC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is JOFJPOAIBFIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3S/c1-4-37-7-9-38(10-8-37)21-13-19(28(29,30)31)12-20(14-21)33-25(40)18-6-5-17(2)23(11-18)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3/h5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41).

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

methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 614.65 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).