2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

C20H18ClFN4O5 — CID 150771281

IUPAC2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(CC(N)=O)c3)c2=O)ccc1Cl
InChIInChI=1S/C20H18ClFN4O5/c1-30-16-7-11(3-5-14(16)21)10-25-19(28)18(31-2)24-26(20(25)29)13-4-6-15(22)12(8-13)9-17(23)27/h3-8H,9-10H2,1-2H3,(H2,23,27)
InChIKeyJZXNLWUZJPBCLT-UHFFFAOYSA-N
MW448.84 g/mol
LogP1.28
Rot. Bonds7

About 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide

2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 150771281) has the molecular formula C20H18ClFN4O5 and a molecular weight of 448.84 g/mol. Its IUPAC name is 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID150771281
Molecular FormulaC20H18ClFN4O5
Molecular Weight448.84 g/mol
Exact Mass448.09
IUPAC Name2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCOc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(CC(N)=O)c3)c2=O)ccc1Cl
InChIInChI=1S/C20H18ClFN4O5/c1-30-16-7-11(3-5-14(16)21)10-25-19(28)18(31-2)24-26(20(25)29)13-4-6-15(22)12(8-13)9-17(23)27/h3-8H,9-10H2,1-2H3,(H2,23,27)
InChIKeyJZXNLWUZJPBCLT-UHFFFAOYSA-N
XLogP1.28
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[4-[(4-chloro-3-propan-2-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68700318
N-[5-[4-[(4-bromo-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68699569
N-[3-[4-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25107438
N-[5-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
CID 68699844
N-[2-fluoro-5-[6-methoxy-4-[(2-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68703562
4-[(4-chlorophenyl)methyl]-6-methoxy-2-[3-(methoxymethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 68700414
N-[3-[6-methoxy-3,5-dioxo-4-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazin-2-yl]phenyl]acetamide
CID 59139847
N-[5-[4-[(4,5-difluoro-2-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide;N-[2-fluoro-5-[6-methoxy-3,5-dioxo-4-(2-phenylethyl)-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68704406
4-[(4-benzoylphenyl)methyl]-6-methoxy-2-phenyl-1,2,4-triazine-3,5-dione
CID 68705820
N-[3-[4-[[4-(dimethylamino)-3-fluorophenyl]methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 25106131
N-[3-[4-[(4-cyano-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68700860
N-[3-[4-[(3,5-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]phenyl]acetamide
CID 68701726

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 150771281) is 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is COc1cc(Cn2c(=O)c(OC)nn(-c3ccc(F)c(CC(N)=O)c3)c2=O)ccc1Cl.
What is the InChIKey of 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is JZXNLWUZJPBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O5/c1-30-16-7-11(3-5-14(16)21)10-25-19(28)18(31-2)24-26(20(25)29)13-4-6-15(22)12(8-13)9-17(23)27/h3-8H,9-10H2,1-2H3,(H2,23,27).
What are the key properties of 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 448.84 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]-6-methoxy-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 150771281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).