2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C31H33F3N4O5 — CID 10746120

About 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 10746120) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• PubChem CID: 10746120
• Molecular Formula: C31H33F3N4O5
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.24
• IUPAC Name: 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C31H33F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24,26,40H,16-17H2,1-4H3,(H,35,39)(H,36,43)
• InChIKey: QRRPNAQPVGKACP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 126.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The IUPAC name of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 10746120) is 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

What is the SMILES notation for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The canonical SMILES for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F.

What is the InChIKey of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The InChIKey is QRRPNAQPVGKACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24,26,40H,16-17H2,1-4H3,(H,35,39)(H,36,43).

What are the key properties of 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 598.62 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 10746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).