N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid

C26H28F3N5O2S — CID 155851601

About N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid

N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 155851601) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid
• PubChem CID: 155851601
• Molecular Formula: C26H28F3N5O2S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.19
• IUPAC Name: N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(CN2CCC(c3nc4ccc(-c5cccs5)cn4n3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5S.C2HF3O2/c1-27(2)21-8-5-18(6-9-21)16-28-13-11-19(12-14-28)24-25-23-10-7-20(17-29(23)26-24)22-4-3-15-30-22;3-2(4,5)1(6)7/h3-10,15,17,19H,11-14,16H2,1-2H3;(H,6,7)
• InChIKey: YQIKANURCNJPJA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid?

The IUPAC name of N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid (CID 155851601) is N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid?

The canonical SMILES for N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid is CN(C)c1ccc(CN2CCC(c3nc4ccc(-c5cccs5)cn4n3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid?

The InChIKey is YQIKANURCNJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S.C2HF3O2/c1-27(2)21-8-5-18(6-9-21)16-28-13-11-19(12-14-28)24-25-23-10-7-20(17-29(23)26-24)22-4-3-15-30-22;3-2(4,5)1(6)7/h3-10,15,17,19H,11-14,16H2,1-2H3;(H,6,7).

What are the key properties of N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid?

N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 531.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[4-(6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).