4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C27H25FN4O3S — CID 90327781

About 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 90327781) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 90327781
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(CF)c3)C(=O)N2CC(=O)N2CCSCC2)cc1
• InChI: InChI=1S/C27H25FN4O3S/c28-15-19-2-1-3-21(14-19)32-22-8-9-23(33)25(22)26(20-6-4-18(16-29)5-7-20)31(27(32)35)17-24(34)30-10-12-36-13-11-30/h1-7,14,26H,8-13,15,17H2
• InChIKey: WDUOOACIORTPQC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 90327781) is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(CF)c3)C(=O)N2CC(=O)N2CCSCC2)cc1.

What is the InChIKey of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The InChIKey is WDUOOACIORTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c28-15-19-2-1-3-21(14-19)32-22-8-9-23(33)25(22)26(20-6-4-18(16-29)5-7-20)31(27(32)35)17-24(34)30-10-12-36-13-11-30/h1-7,14,26H,8-13,15,17H2.

What are the key properties of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 504.59 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 90327781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).