ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate

C21H20F4N4O4 — CID 58667872

About ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate (PubChem CID 58667872) has the molecular formula C21H20F4N4O4 and a molecular weight of 468.41 g/mol. Its IUPAC name is ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 58667872
• Molecular Formula: C21H20F4N4O4
• Molecular Weight: 468.41 g/mol
• Exact Mass: 468.14
• IUPAC Name: ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)CC1
• InChI: InChI=1S/C21H20F4N4O4/c1-3-33-19(31)12-4-6-28(7-5-12)15-9-16(14(22)8-13(15)11-26)29-18(30)10-17(21(23,24)25)27(2)20(29)32/h8-10,12H,3-7H2,1-2H3
• InChIKey: YUTNPMAVDKCCMR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 97.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate (CID 58667872) is ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2C#N)CC1.

What is the InChIKey of ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is YUTNPMAVDKCCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O4/c1-3-33-19(31)12-4-6-28(7-5-12)15-9-16(14(22)8-13(15)11-26)29-18(30)10-17(21(23,24)25)27(2)20(29)32/h8-10,12H,3-7H2,1-2H3.

What are the key properties of ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate?

ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 468.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 58667872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).