N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide

C18H9Cl2F3N6O5 — CID 164765745

IUPACN-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCOc1ncc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H9Cl2F3N6O5/c1-33-15-11(26-16(31)18(21,22)23)4-8(6-25-15)34-13-9(19)2-7(3-10(13)20)29-17(32)27-14(30)12(5-24)28-29/h2-4,6H,1H3,(H,26,31)(H,27,30,32)
InChIKeyXYJZKEJTYIJGID-UHFFFAOYSA-N
MW517.21 g/mol
LogP2.80
Rot. Bonds5

About N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide

N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 164765745) has the molecular formula C18H9Cl2F3N6O5 and a molecular weight of 517.21 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID164765745
Molecular FormulaC18H9Cl2F3N6O5
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC NameN-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCOc1ncc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C18H9Cl2F3N6O5/c1-33-15-11(26-16(31)18(21,22)23)4-8(6-25-15)34-13-9(19)2-7(3-10(13)20)29-17(32)27-14(30)12(5-24)28-29/h2-4,6H,1H3,(H,26,31)(H,27,30,32)
InChIKeyXYJZKEJTYIJGID-UHFFFAOYSA-N
XLogP2.80
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide (CID 164765745) is N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide is COc1ncc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is XYJZKEJTYIJGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N6O5/c1-33-15-11(26-16(31)18(21,22)23)4-8(6-25-15)34-13-9(19)2-7(3-10(13)20)29-17(32)27-14(30)12(5-24)28-29/h2-4,6H,1H3,(H,26,31)(H,27,30,32).
What are the key properties of N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide?
N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 517.21 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-methoxy-3-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164765745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).