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

C22H10Cl2F3N5O4 — CID 167152807

IUPAC2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H10Cl2F3N5O4/c23-15-7-13(32-21(35)29-20(34)17(9-28)30-32)8-16(24)19(15)36-14-4-5-18(33)31(10-14)12-3-1-2-11(6-12)22(25,26)27/h1-8,10H,(H,29,34,35)
InChIKeyZPQBGEXPSWDNPO-UHFFFAOYSA-N
MW536.25 g/mol
LogP4.06
Rot. Bonds4

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

2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167152807) has the molecular formula C22H10Cl2F3N5O4 and a molecular weight of 536.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167152807
Molecular FormulaC22H10Cl2F3N5O4
Molecular Weight536.25 g/mol
Exact Mass535.01
IUPAC Name2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H10Cl2F3N5O4/c23-15-7-13(32-21(35)29-20(34)17(9-28)30-32)8-16(24)19(15)36-14-4-5-18(33)31(10-14)12-3-1-2-11(6-12)22(25,26)27/h1-8,10H,(H,29,34,35)
InChIKeyZPQBGEXPSWDNPO-UHFFFAOYSA-N
XLogP4.06
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167152807) is 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is ZPQBGEXPSWDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2F3N5O4/c23-15-7-13(32-21(35)29-20(34)17(9-28)30-32)8-16(24)19(15)36-14-4-5-18(33)31(10-14)12-3-1-2-11(6-12)22(25,26)27/h1-8,10H,(H,29,34,35).
What are the key properties of 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 536.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).