methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate

C28H29F3N8O3S — CID 25171421

About methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate

methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate (PubChem CID 25171421) has the molecular formula C28H29F3N8O3S and a molecular weight of 614.65 g/mol. Its IUPAC name is methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
• PubChem CID: 25171421
• Molecular Formula: C28H29F3N8O3S
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.20
• IUPAC Name: methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate
• SMILES: COC(=O)CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C28H29F3N8O3S/c1-17-4-5-18(10-23(17)39-16-22(35-36-39)24-14-32-27(43-24)33-15-25(40)42-3)26(41)34-20-11-19(28(29,30)31)12-21(13-20)38-8-6-37(2)7-9-38/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,32,33)(H,34,41)
• InChIKey: LDBBHOZGJHUELT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?

The IUPAC name of methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate (CID 25171421) is methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate is COC(=O)CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?

The InChIKey is LDBBHOZGJHUELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3S/c1-17-4-5-18(10-23(17)39-16-22(35-36-39)24-14-32-27(43-24)33-15-25(40)42-3)26(41)34-20-11-19(28(29,30)31)12-21(13-20)38-8-6-37(2)7-9-38/h4-5,10-14,16H,6-9,15H2,1-3H3,(H,32,33)(H,34,41).

What are the key properties of methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate?

methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate has a molecular weight of 614.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]amino]acetate is sourced from PubChem (CID 25171421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).