[1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C23H26F6N6O4S — CID 154888689

About [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888689) has the molecular formula C23H26F6N6O4S and a molecular weight of 596.55 g/mol. Its IUPAC name is [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154888689
• Molecular Formula: C23H26F6N6O4S
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.16
• IUPAC Name: [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCc1cn(CC2CCCN(Cc3cnc(-c4ccccc4)s3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N6S.2C2HF3O2/c20-9-17-13-25(23-22-17)12-15-5-4-8-24(11-15)14-18-10-21-19(26-18)16-6-2-1-3-7-16;2*3-2(4,5)1(6)7/h1-3,6-7,10,13,15H,4-5,8-9,11-12,14,20H2;2*(H,6,7)
• InChIKey: JBZLQGUMFLPIPB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 147.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888689) is [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(CC2CCCN(Cc3cnc(-c4ccccc4)s3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JBZLQGUMFLPIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S.2C2HF3O2/c20-9-17-13-25(23-22-17)12-15-5-4-8-24(11-15)14-18-10-21-19(26-18)16-6-2-1-3-7-16;2*3-2(4,5)1(6)7/h1-3,6-7,10,13,15H,4-5,8-9,11-12,14,20H2;2*(H,6,7).

What are the key properties of [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

[1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).