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

C19H12ClF2N5O3 — CID 25106636

IUPACN-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3F)c2=O)ccc1F
InChIInChI=1S/C19H12ClF2N5O3/c1-10(28)24-16-7-13(4-5-14(16)21)27-19(30)26(18(29)17(8-23)25-27)9-11-2-3-12(20)6-15(11)22/h2-7H,9H2,1H3,(H,24,28)
InChIKeyQBELOOYHZKNHJD-UHFFFAOYSA-N
MW431.79 g/mol
LogP2.20
Rot. Bonds4

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

N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (PubChem CID 25106636) has the molecular formula C19H12ClF2N5O3 and a molecular weight of 431.79 g/mol. Its IUPAC name is N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
PubChem CID25106636
Molecular FormulaC19H12ClF2N5O3
Molecular Weight431.79 g/mol
Exact Mass431.06
IUPAC NameN-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3F)c2=O)ccc1F
InChIInChI=1S/C19H12ClF2N5O3/c1-10(28)24-16-7-13(4-5-14(16)21)27-19(30)26(18(29)17(8-23)25-27)9-11-2-3-12(20)6-15(11)22/h2-7H,9H2,1H3,(H,24,28)
InChIKeyQBELOOYHZKNHJD-UHFFFAOYSA-N
XLogP2.20
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide (CID 25106636) is N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1cc(-n2nc(C#N)c(=O)n(Cc3ccc(Cl)cc3F)c2=O)ccc1F.
What is the InChIKey of N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
The InChIKey is QBELOOYHZKNHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O3/c1-10(28)24-16-7-13(4-5-14(16)21)27-19(30)26(18(29)17(8-23)25-27)9-11-2-3-12(20)6-15(11)22/h2-7H,9H2,1H3,(H,24,28).
What are the key properties of N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide?
N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide has a molecular weight of 431.79 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chloro-2-fluorophenyl)methyl]-6-cyano-3,5-dioxo-1,2,4-triazin-2-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 25106636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).