1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol

C20H17F6N7O — CID 175798155

About 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol

1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol (PubChem CID 175798155) has the molecular formula C20H17F6N7O and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol
• PubChem CID: 175798155
• Molecular Formula: C20H17F6N7O
• Molecular Weight: 485.39 g/mol
• Exact Mass: 485.14
• IUPAC Name: 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol
• SMILES: OC1(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCCC1
• InChI: InChI=1S/C20H17F6N7O/c21-19(22,23)13-5-3-4-12(29-13)15-30-16(28-11-6-9-27-14(10-11)20(24,25)26)32-17(31-15)33-18(34)7-1-2-8-18/h3-6,9-10,34H,1-2,7-8H2,(H2,27,28,30,31,32,33)
• InChIKey: UHQVJPFIVNOTQQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 108.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol?

The IUPAC name of 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol (CID 175798155) is 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol is OC1(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CCCC1.

What is the InChIKey of 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol?

The InChIKey is UHQVJPFIVNOTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O/c21-19(22,23)13-5-3-4-12(29-13)15-30-16(28-11-6-9-27-14(10-11)20(24,25)26)32-17(31-15)33-18(34)7-1-2-8-18/h3-6,9-10,34H,1-2,7-8H2,(H2,27,28,30,31,32,33).

What are the key properties of 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol?

1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 485.39 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 175798155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).