4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide

C28H30F3N7O2S — CID 58366597

About 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366597) has the molecular formula C28H30F3N7O2S and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366597
• Molecular Formula: C28H30F3N7O2S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.21
• IUPAC Name: 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCC5CCCN5C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C28H30F3N7O2S/c1-17-6-7-18(11-24(17)38-16-23(35-36-38)25-15-33-27(32-2)41-25)26(39)34-20-12-19(28(29,30)31)13-22(14-20)40-10-8-21-5-4-9-37(21)3/h6-7,11-16,21H,4-5,8-10H2,1-3H3,(H,32,33)(H,34,39)
• InChIKey: FLDWBYHHVXMWDH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 58366597) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCC5CCCN5C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FLDWBYHHVXMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2S/c1-17-6-7-18(11-24(17)38-16-23(35-36-38)25-15-33-27(32-2)41-25)26(39)34-20-12-19(28(29,30)31)13-22(14-20)40-10-8-21-5-4-9-37(21)3/h6-7,11-16,21H,4-5,8-10H2,1-3H3,(H,32,33)(H,34,39).

What are the key properties of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 585.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).