2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

C26H28F4IN7 — CID 89380344

About 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 89380344) has the molecular formula C26H28F4IN7 and a molecular weight of 641.46 g/mol. Its IUPAC name is 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
• PubChem CID: 89380344
• Molecular Formula: C26H28F4IN7
• Molecular Weight: 641.46 g/mol
• Exact Mass: 641.14
• IUPAC Name: 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
• SMILES: CC1CCCCN1c1nc(-c2ccc(F)c(CI)c2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
• InChI: InChI=1S/C26H28F4IN7/c1-17-5-2-3-10-38(17)25-34-22(18-7-8-21(27)19(15-18)16-31)33-24(35-25)37-13-11-36(12-14-37)23-20(26(28,29)30)6-4-9-32-23/h4,6-9,15,17H,2-3,5,10-14,16H2,1H3
• InChIKey: AQIYYXYEGMYPIE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 61.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (CID 89380344) is 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is CC1CCCCN1c1nc(-c2ccc(F)c(CI)c2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1.

What is the InChIKey of 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The InChIKey is AQIYYXYEGMYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4IN7/c1-17-5-2-3-10-38(17)25-34-22(18-7-8-21(27)19(15-18)16-31)33-24(35-25)37-13-11-36(12-14-37)23-20(26(28,29)30)6-4-9-32-23/h4,6-9,15,17H,2-3,5,10-14,16H2,1H3.

What are the key properties of 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 641.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(iodomethyl)phenyl]-4-(2-methylpiperidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 89380344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).