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

C21H15ClF2N6O4 — CID 53005673

IUPACN-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3Cl)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H15ClF2N6O4/c1-29-20(32)18(27-30(21(29)33)13-5-2-11(23)3-6-13)19-26-17(34-28-19)9-8-16(31)25-15-7-4-12(24)10-14(15)22/h2-7,10H,8-9H2,1H3,(H,25,31)
InChIKeyKRGJFWZXAWHYEA-UHFFFAOYSA-N
MW488.84 g/mol
LogP2.48
Rot. Bonds6

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

N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 53005673) has the molecular formula C21H15ClF2N6O4 and a molecular weight of 488.84 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID53005673
Molecular FormulaC21H15ClF2N6O4
Molecular Weight488.84 g/mol
Exact Mass488.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3Cl)n2)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H15ClF2N6O4/c1-29-20(32)18(27-30(21(29)33)13-5-2-11(23)3-6-13)19-26-17(34-28-19)9-8-16(31)25-15-7-4-12(24)10-14(15)22/h2-7,10H,8-9H2,1H3,(H,25,31)
InChIKeyKRGJFWZXAWHYEA-UHFFFAOYSA-N
XLogP2.48
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.84
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide with MolForge

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Related Compounds

3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
CID 53063573
N-(2-fluorophenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005657
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 53063563
3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
N-(2-ethylphenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53026766
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 53063451
N-(2,4-difluorophenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005644
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide
CID 53063456
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 53063553
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-ethylphenyl)propanamide
CID 53063595

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide (CID 53005673) is N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide is Cn1c(=O)c(-c2noc(CCC(=O)Nc3ccc(F)cc3Cl)n2)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is KRGJFWZXAWHYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6O4/c1-29-20(32)18(27-30(21(29)33)13-5-2-11(23)3-6-13)19-26-17(34-28-19)9-8-16(31)25-15-7-4-12(24)10-14(15)22/h2-7,10H,8-9H2,1H3,(H,25,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 488.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 53005673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).