2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C20H13F6N7O — CID 162612753

About 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 162612753) has the molecular formula C20H13F6N7O and a molecular weight of 481.36 g/mol. Its IUPAC name is 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 162612753
• Molecular Formula: C20H13F6N7O
• Molecular Weight: 481.36 g/mol
• Exact Mass: 481.11
• IUPAC Name: 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: FC(F)(F)c1cc(Nc2nc(NC3C4=COCC43)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
• InChI: InChI=1S/C20H13F6N7O/c21-19(22,23)13-3-1-2-12(29-13)16-31-17(28-9-4-5-27-14(6-9)20(24,25)26)33-18(32-16)30-15-10-7-34-8-11(10)15/h1-7,11,15H,8H2,(H2,27,28,30,31,32,33)
• InChIKey: ZFXKCTSAYPPYDH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 162612753) is 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cc(Nc2nc(NC3C4=COCC43)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1.

What is the InChIKey of 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is ZFXKCTSAYPPYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N7O/c21-19(22,23)13-3-1-2-12(29-13)16-31-17(28-9-4-5-27-14(6-9)20(24,25)26)33-18(32-16)30-15-10-7-34-8-11(10)15/h1-7,11,15H,8H2,(H2,27,28,30,31,32,33).

What are the key properties of 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 481.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-oxabicyclo[3.1.0]hex-1-en-6-yl)-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 162612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).