2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate

C26H26F4N3O5S- — CID 154443518

About 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate

2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate (PubChem CID 154443518) has the molecular formula C26H26F4N3O5S- and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
• PubChem CID: 154443518
• Molecular Formula: C26H26F4N3O5S-
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
• SMILES: Cc1c(C(=O)N2CCC(CC(=O)[O-])CC2)sc2c1c(=O)n(CC(F)c1ccccc1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C26H27F4N3O5S/c1-15-20-22(36)33(14-18(27)17-5-3-2-4-6-17)25(38)32(12-9-26(28,29)30)24(20)39-21(15)23(37)31-10-7-16(8-11-31)13-19(34)35/h2-6,16,18H,7-14H2,1H3,(H,34,35)/p-1
• InChIKey: DEALQMWDLQBGGM-UHFFFAOYSA-M
• XLogP: 3.19
• TPSA: 104.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate?

The IUPAC name of 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate (CID 154443518) is 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate.

What is the SMILES notation for 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate?

The canonical SMILES for 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate is Cc1c(C(=O)N2CCC(CC(=O)[O-])CC2)sc2c1c(=O)n(CC(F)c1ccccc1)c(=O)n2CCC(F)(F)F.

What is the InChIKey of 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate?

The InChIKey is DEALQMWDLQBGGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27F4N3O5S/c1-15-20-22(36)33(14-18(27)17-5-3-2-4-6-17)25(38)32(12-9-26(28,29)30)24(20)39-21(15)23(37)31-10-7-16(8-11-31)13-19(34)35/h2-6,16,18H,7-14H2,1H3,(H,34,35)/p-1.

What are the key properties of 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate?

2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate has a molecular weight of 568.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 154443518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).