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

C30H28F3N9O2S — CID 58366455

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366455) has the molecular formula C30H28F3N9O2S and a molecular weight of 635.68 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 58366455
• Molecular Formula: C30H28F3N9O2S
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.20
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)CN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H28F3N9O2S/c1-18-5-6-20(28(44)36-22-10-21(30(31,32)33)11-23(12-22)41-14-19(2)35-17-41)9-25(18)42-15-24(38-39-42)26-13-34-29(45-26)37-27(43)16-40-7-3-4-8-40/h5-6,9-15,17H,3-4,7-8,16H2,1-2H3,(H,36,44)(H,34,37,43)
• InChIKey: FULJBUWHBRTQGE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366455) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)CN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?

The InChIKey is FULJBUWHBRTQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O2S/c1-18-5-6-20(28(44)36-22-10-21(30(31,32)33)11-23(12-22)41-14-19(2)35-17-41)9-25(18)42-15-24(38-39-42)26-13-34-29(45-26)37-27(43)16-40-7-3-4-8-40/h5-6,9-15,17H,3-4,7-8,16H2,1-2H3,(H,36,44)(H,34,37,43).

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 635.68 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).