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

C31H34F3N9O3S — CID 58366993

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

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366993) has the molecular formula C31H34F3N9O3S and a molecular weight of 669.73 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• PubChem CID: 58366993
• Molecular Formula: C31H34F3N9O3S
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.25
• IUPAC Name: 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCOCC3)s2)nn1
• InChI: InChI=1S/C31H34F3N9O3S/c1-20-3-4-21(29(45)36-23-14-22(31(32,33)34)15-24(16-23)42-7-5-40(2)6-8-42)13-26(20)43-18-25(38-39-43)27-17-35-30(47-27)37-28(44)19-41-9-11-46-12-10-41/h3-4,13-18H,5-12,19H2,1-2H3,(H,36,45)(H,35,37,44)
• InChIKey: POKMHVUUENGGSI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366993) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCOCC3)s2)nn1.

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

The InChIKey is POKMHVUUENGGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O3S/c1-20-3-4-21(29(45)36-23-14-22(31(32,33)34)15-24(16-23)42-7-5-40(2)6-8-42)13-26(20)43-18-25(38-39-43)27-17-35-30(47-27)37-28(44)19-41-9-11-46-12-10-41/h3-4,13-18H,5-12,19H2,1-2H3,(H,36,45)(H,35,37,44).

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

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 669.73 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-morpholin-4-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).