6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C31H26F3N3O3S — CID 157028090

About 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028090) has the molecular formula C31H26F3N3O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028090
• Molecular Formula: C31H26F3N3O3S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.16
• IUPAC Name: 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(-c2cccc(SC(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H26F3N3O3S/c32-31(33,34)41-23-11-5-7-20(17-23)19-6-4-8-21(16-19)26(38)28(40)37-15-12-25-24(18-37)27(39)36-29(35-25)30(13-14-30)22-9-2-1-3-10-22/h1-11,16-17,26,38H,12-15,18H2,(H,35,36,39)
• InChIKey: ACODISVRYFGYFT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028090) is 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(-c2cccc(SC(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ACODISVRYFGYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3S/c32-31(33,34)41-23-11-5-7-20(17-23)19-6-4-8-21(16-19)26(38)28(40)37-15-12-25-24(18-37)27(39)36-29(35-25)30(13-14-30)22-9-2-1-3-10-22/h1-11,16-17,26,38H,12-15,18H2,(H,35,36,39).

What are the key properties of 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 577.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).