6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine

C24H23F6N5S — CID 166716752

About 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine

6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166716752) has the molecular formula C24H23F6N5S and a molecular weight of 527.54 g/mol. Its IUPAC name is 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 166716752
• Molecular Formula: C24H23F6N5S
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.16
• IUPAC Name: 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1ccccc1-c1nc(NSc2cccc(N3CCN(CC(F)(F)F)CC3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C24H23F6N5S/c1-16-5-2-3-6-17(16)22-18(24(28,29)30)9-10-19(31-22)33-36-21-8-4-7-20(32-21)35-13-11-34(12-14-35)15-23(25,26)27/h2-10H,11-15H2,1H3,(H,31,33)
• InChIKey: BJQYPQBHFYHDDP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine (CID 166716752) is 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine is Cc1ccccc1-c1nc(NSc2cccc(N3CCN(CC(F)(F)F)CC3)n2)ccc1C(F)(F)F.

What is the InChIKey of 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is BJQYPQBHFYHDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5S/c1-16-5-2-3-6-17(16)22-18(24(28,29)30)9-10-19(31-22)33-36-21-8-4-7-20(32-21)35-13-11-34(12-14-35)15-23(25,26)27/h2-10H,11-15H2,1H3,(H,31,33).

What are the key properties of 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine?

6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 527.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylphenyl)-N-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166716752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).