4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

C26H25FN4O4 — CID 118911686

About 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide

4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (PubChem CID 118911686) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
• PubChem CID: 118911686
• Molecular Formula: C26H25FN4O4
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
• SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(CF)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C26H25FN4O4/c1-26(2,35)15-29-24(33)31-23(18-8-6-16(14-28)7-9-18)22-20(10-11-21(22)32)30(25(31)34)19-5-3-4-17(12-19)13-27/h3-9,12,23,35H,10-11,13,15H2,1-2H3,(H,29,33)
• InChIKey: AXHHOHBDZDFSHG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The IUPAC name of 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide (CID 118911686) is 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(CF)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1.

What is the InChIKey of 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

The InChIKey is AXHHOHBDZDFSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-26(2,35)15-29-24(33)31-23(18-8-6-16(14-28)7-9-18)22-20(10-11-21(22)32)30(25(31)34)19-5-3-4-17(12-19)13-27/h3-9,12,23,35H,10-11,13,15H2,1-2H3,(H,29,33).

What are the key properties of 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide?

4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).