2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

C14H10ClF4N3O4 — CID 18740536

IUPAC2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCONC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O4/c1-21-10(14(17,18)19)5-11(23)22(13(21)25)9-3-6(12(24)20-26-2)7(15)4-8(9)16/h3-5H,1-2H3,(H,20,24)
InChIKeyNMNKULUNOIBLHK-UHFFFAOYSA-N
MW395.70 g/mol
LogP1.64
Rot. Bonds3

About 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (PubChem CID 18740536) has the molecular formula C14H10ClF4N3O4 and a molecular weight of 395.70 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
PubChem CID18740536
Molecular FormulaC14H10ClF4N3O4
Molecular Weight395.70 g/mol
Exact Mass395.03
IUPAC Name2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCONC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O4/c1-21-10(14(17,18)19)5-11(23)22(13(21)25)9-3-6(12(24)20-26-2)7(15)4-8(9)16/h3-5H,1-2H3,(H,20,24)
InChIKeyNMNKULUNOIBLHK-UHFFFAOYSA-N
XLogP1.64
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (CID 18740536) is 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is CONC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The InChIKey is NMNKULUNOIBLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O4/c1-21-10(14(17,18)19)5-11(23)22(13(21)25)9-3-6(12(24)20-26-2)7(15)4-8(9)16/h3-5H,1-2H3,(H,20,24).
What are the key properties of 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide has a molecular weight of 395.70 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is sourced from PubChem (CID 18740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).