2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C22H14Cl2F3N5O5 — CID 162757980

IUPAC2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H14Cl2F3N5O5/c23-15-6-12(32-21(35)29-19(33)17(8-28)30-32)7-16(24)18(15)37-13-1-2-14-11(5-13)3-4-31(20(14)34)10-36-9-22(25,26)27/h1-2,5-7H,3-4,9-10H2,(H,29,33,35)
InChIKeyMRSUOUNQCXIICZ-UHFFFAOYSA-N
MW556.28 g/mol
LogP3.43
Rot. Bonds6

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

2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 162757980) has the molecular formula C22H14Cl2F3N5O5 and a molecular weight of 556.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID162757980
Molecular FormulaC22H14Cl2F3N5O5
Molecular Weight556.28 g/mol
Exact Mass555.03
IUPAC Name2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H14Cl2F3N5O5/c23-15-6-12(32-21(35)29-19(33)17(8-28)30-32)7-16(24)18(15)37-13-1-2-14-11(5-13)3-4-31(20(14)34)10-36-9-22(25,26)27/h1-2,5-7H,3-4,9-10H2,(H,29,33,35)
InChIKeyMRSUOUNQCXIICZ-UHFFFAOYSA-N
XLogP3.43
TPSA130.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 162757980) is 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4c(c3)CCN(COCC(F)(F)F)C4=O)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is MRSUOUNQCXIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N5O5/c23-15-6-12(32-21(35)29-19(33)17(8-28)30-32)7-16(24)18(15)37-13-1-2-14-11(5-13)3-4-31(20(14)34)10-36-9-22(25,26)27/h1-2,5-7H,3-4,9-10H2,(H,29,33,35).
What are the key properties of 2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 556.28 g/mol, XLogP of 3.43, 6 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-[[1-oxo-2-(2,2,2-trifluoroethoxymethyl)-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 162757980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).