methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate

C20H20ClF4N3O7 — CID 87344183

IUPACmethyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
SMILESCOC(=O)CCNOCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O7/c1-10(14(29)9-34-26-5-4-18(31)33-3)35-15-7-13(12(22)6-11(15)21)28-17(30)8-16(20(23,24)25)27(2)19(28)32/h6-8,10,26H,4-5,9H2,1-3H3
InChIKeyNNJQSWZCPAOIRO-UHFFFAOYSA-N
MW525.84 g/mol
LogP1.77
Rot. Bonds10

About methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate

methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate (PubChem CID 87344183) has the molecular formula C20H20ClF4N3O7 and a molecular weight of 525.84 g/mol. Its IUPAC name is methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
PubChem CID87344183
Molecular FormulaC20H20ClF4N3O7
Molecular Weight525.84 g/mol
Exact Mass525.09
IUPAC Namemethyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
SMILESCOC(=O)CCNOCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H20ClF4N3O7/c1-10(14(29)9-34-26-5-4-18(31)33-3)35-15-7-13(12(22)6-11(15)21)28-17(30)8-16(20(23,24)25)27(2)19(28)32/h6-8,10,26H,4-5,9H2,1-3H3
InChIKeyNNJQSWZCPAOIRO-UHFFFAOYSA-N
XLogP1.77
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate?
The IUPAC name of methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate (CID 87344183) is methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate?
The canonical SMILES for methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate is COC(=O)CCNOCC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate?
The InChIKey is NNJQSWZCPAOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O7/c1-10(14(29)9-34-26-5-4-18(31)33-3)35-15-7-13(12(22)6-11(15)21)28-17(30)8-16(20(23,24)25)27(2)19(28)32/h6-8,10,26H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate?
methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate has a molecular weight of 525.84 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate is sourced from PubChem (CID 87344183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).