5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H24F5N3O4S — CID 118016271

About 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118016271) has the molecular formula C20H24F5N3O4S and a molecular weight of 497.49 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118016271
• Molecular Formula: C20H24F5N3O4S
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.14
• IUPAC Name: 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)c2c(C(F)F)c(C(=O)N3CCC(C)(O)CC3)sc2n(CCC(F)(F)F)c1=O
• InChI: InChI=1S/C20H24F5N3O4S/c1-3-7-27-15(29)12-11(14(21)22)13(16(30)26-8-4-19(2,32)5-9-26)33-17(12)28(18(27)31)10-6-20(23,24)25/h14,32H,3-10H2,1-2H3
• InChIKey: LQYSJXLPIQGLIA-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118016271) is 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is CCCn1c(=O)c2c(C(F)F)c(C(=O)N3CCC(C)(O)CC3)sc2n(CCC(F)(F)F)c1=O.

What is the InChIKey of 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LQYSJXLPIQGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F5N3O4S/c1-3-7-27-15(29)12-11(14(21)22)13(16(30)26-8-4-19(2,32)5-9-26)33-17(12)28(18(27)31)10-6-20(23,24)25/h14,32H,3-10H2,1-2H3.

What are the key properties of 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?

5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 497.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118016271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).