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

C31H26F3N3O4 — CID 157028150

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

6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028150) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)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-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028150
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: 6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(-c2cc(O)cc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H26F3N3O4/c32-31(33,34)22-14-20(15-23(38)16-22)18-5-4-6-19(13-18)26(39)28(41)37-12-9-25-24(17-37)27(40)36-29(35-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,38-39H,9-12,17H2,(H,35,36,40)
• InChIKey: QKISVRXCJMWFDF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)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-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028150) is 6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)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-hydroxy-5-(trifluoromethyl)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-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(-c2cc(O)cc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

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

The InChIKey is QKISVRXCJMWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c32-31(33,34)22-14-20(15-23(38)16-22)18-5-4-6-19(13-18)26(39)28(41)37-12-9-25-24(17-37)27(40)36-29(35-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,38-39H,9-12,17H2,(H,35,36,40).

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

6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 561.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).