3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C24H24F5N3O4S — CID 118010421

About 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010421) has the molecular formula C24H24F5N3O4S and a molecular weight of 545.53 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118010421
• Molecular Formula: C24H24F5N3O4S
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CC(F)(F)c1ccccc1)c(=O)n2CCC(F)(F)F
• InChI: InChI=1S/C24H24F5N3O4S/c1-14-17-19(34)32(13-23(25,26)15-5-3-2-4-6-15)22(36)31(12-9-24(27,28)29)21(17)37-18(14)20(35)30-10-7-16(33)8-11-30/h2-6,16,33H,7-13H2,1H3
• InChIKey: OOAAOYGVVDQYMQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118010421) is 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

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

What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is OOAAOYGVVDQYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N3O4S/c1-14-17-19(34)32(13-23(25,26)15-5-3-2-4-6-15)22(36)31(12-9-24(27,28)29)21(17)37-18(14)20(35)30-10-7-16(33)8-11-30/h2-6,16,33H,7-13H2,1H3.

What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 545.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-2-phenylethyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).