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

C27H28F3N7O2S — CID 58366748

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

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366748) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-pyrrolidin-1-ylethoxy)-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-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58366748
• Molecular Formula: C27H28F3N7O2S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C27H28F3N7O2S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)24-15-32-26(31-2)40-24)25(38)33-20-12-19(27(28,29)30)13-21(14-20)39-10-9-36-7-3-4-8-36/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,31,32)(H,33,38)
• InChIKey: KXNLBBMDODJYLY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.49
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-pyrrolidin-1-ylethoxy)-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-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide (CID 58366748) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-pyrrolidin-1-ylethoxy)-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-pyrrolidin-1-ylethoxy)-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-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(OCCN5CCCC5)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-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KXNLBBMDODJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-17-5-6-18(11-23(17)37-16-22(34-35-37)24-15-32-26(31-2)40-24)25(38)33-20-12-19(27(28,29)30)13-21(14-20)39-10-9-36-7-3-4-8-36/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,31,32)(H,33,38).

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

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.49, 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-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).