2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide

C16H14ClF4N3O5 — CID 162460152

IUPAC2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide
SMILESCC(=O)C(Oc1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl)C(N)=O
InChIInChI=1S/C16H14ClF4N3O5/c1-6(25)13(14(22)27)29-10-4-9(8(18)3-7(10)17)24-12(26)5-11(16(19,20)21)23(2)15(24)28/h3-4,11,13H,5H2,1-2H3,(H2,22,27)
InChIKeyVUIMDORPPHUKRY-UHFFFAOYSA-N
MW439.75 g/mol
LogP2.02
Rot. Bonds5

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide (PubChem CID 162460152) has the molecular formula C16H14ClF4N3O5 and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide
PubChem CID162460152
Molecular FormulaC16H14ClF4N3O5
Molecular Weight439.75 g/mol
Exact Mass439.06
IUPAC Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide
SMILESCC(=O)C(Oc1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl)C(N)=O
InChIInChI=1S/C16H14ClF4N3O5/c1-6(25)13(14(22)27)29-10-4-9(8(18)3-7(10)17)24-12(26)5-11(16(19,20)21)23(2)15(24)28/h3-4,11,13H,5H2,1-2H3,(H2,22,27)
InChIKeyVUIMDORPPHUKRY-UHFFFAOYSA-N
XLogP2.02
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide (CID 162460152) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide is CC(=O)C(Oc1cc(N2C(=O)CC(C(F)(F)F)N(C)C2=O)c(F)cc1Cl)C(N)=O.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide?
The InChIKey is VUIMDORPPHUKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O5/c1-6(25)13(14(22)27)29-10-4-9(8(18)3-7(10)17)24-12(26)5-11(16(19,20)21)23(2)15(24)28/h3-4,11,13H,5H2,1-2H3,(H2,22,27).
What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide?
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide has a molecular weight of 439.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide is sourced from PubChem (CID 162460152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).