5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide

C28H23F3N6O3 — CID 131636181

About 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide

5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide (PubChem CID 131636181) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide
• PubChem CID: 131636181
• Molecular Formula: C28H23F3N6O3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cn(C)cn1
• InChI: InChI=1S/C28H23F3N6O3/c1-35-14-18(34-15-35)13-33-26(39)21-10-16(12-32)6-7-20(21)25-24-22(8-9-23(24)38)37(27(40)36(25)2)19-5-3-4-17(11-19)28(29,30)31/h3-7,10-11,14-15,25H,8-9,13H2,1-2H3,(H,33,39)
• InChIKey: YHSIQGQIUTZDGQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide?

The IUPAC name of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide (CID 131636181) is 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide.

What is the SMILES notation for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide?

The canonical SMILES for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCc1cn(C)cn1.

What is the InChIKey of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide?

The InChIKey is YHSIQGQIUTZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-35-14-18(34-15-35)13-33-26(39)21-10-16(12-32)6-7-20(21)25-24-22(8-9-23(24)38)37(27(40)36(25)2)19-5-3-4-17(11-19)28(29,30)31/h3-7,10-11,14-15,25H,8-9,13H2,1-2H3,(H,33,39).

What are the key properties of 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide?

5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide has a molecular weight of 548.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-4-yl)methyl]benzamide is sourced from PubChem (CID 131636181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).