1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one

C16H11F6N5O2 — CID 145423118

About 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one

1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one (PubChem CID 145423118) has the molecular formula C16H11F6N5O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
• PubChem CID: 145423118
• Molecular Formula: C16H11F6N5O2
• Molecular Weight: 419.29 g/mol
• Exact Mass: 419.08
• IUPAC Name: 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
• SMILES: Cc1cc(C(F)(F)F)nc(CCn2ccc(-c3noc(C(F)(F)F)n3)cc2=O)n1
• InChI: InChI=1S/C16H11F6N5O2/c1-8-6-10(15(17,18)19)24-11(23-8)3-5-27-4-2-9(7-12(27)28)13-25-14(29-26-13)16(20,21)22/h2,4,6-7H,3,5H2,1H3
• InChIKey: BRHLGHXCFYTYMV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 86.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.29
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The IUPAC name of 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one (CID 145423118) is 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The canonical SMILES for 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one is Cc1cc(C(F)(F)F)nc(CCn2ccc(-c3noc(C(F)(F)F)n3)cc2=O)n1.

What is the InChIKey of 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?

The InChIKey is BRHLGHXCFYTYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N5O2/c1-8-6-10(15(17,18)19)24-11(23-8)3-5-27-4-2-9(7-12(27)28)13-25-14(29-26-13)16(20,21)22/h2,4,6-7H,3,5H2,1H3.

What are the key properties of 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?

1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one has a molecular weight of 419.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one is sourced from PubChem (CID 145423118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).