2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H12Cl2F3N5O5 — CID 164850583

About 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 164850583) has the molecular formula C23H12Cl2F3N5O5 and a molecular weight of 566.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 164850583
• Molecular Formula: C23H12Cl2F3N5O5
• Molecular Weight: 566.28 g/mol
• Exact Mass: 565.02
• IUPAC Name: 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H12Cl2F3N5O5/c24-16-7-13(33-22(36)30-21(35)18(9-29)31-33)8-17(25)20(16)37-15-5-6-19(34)32(11-15)10-12-1-3-14(4-2-12)38-23(26,27)28/h1-8,11H,10H2,(H,30,35,36)
• InChIKey: HGNGJUQPBTUGOB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 132.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.28
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 164850583) is 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is HGNGJUQPBTUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F3N5O5/c24-16-7-13(33-22(36)30-21(35)18(9-29)31-33)8-17(25)20(16)37-15-5-6-19(34)32(11-15)10-12-1-3-14(4-2-12)38-23(26,27)28/h1-8,11H,10H2,(H,30,35,36).

What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 566.28 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164850583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).