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

C29H25F3N6O3 — CID 131636201

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

5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 131636201) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• PubChem CID: 131636201
• Molecular Formula: C29H25F3N6O3
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.19
• IUPAC Name: 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide
• SMILES: CN(Cc1nccn1C)C(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C
• InChI: InChI=1S/C29H25F3N6O3/c1-35-12-11-34-24(35)16-36(2)27(40)21-13-17(15-33)7-8-20(21)26-25-22(9-10-23(25)39)38(28(41)37(26)3)19-6-4-5-18(14-19)29(30,31)32/h4-8,11-14,26H,9-10,16H2,1-3H3
• InChIKey: NDAXKFOGTKUPTA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 102.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 131636201) is 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide.

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

The canonical SMILES for 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide is CN(Cc1nccn1C)C(=O)c1cc(C#N)ccc1C1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C.

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

The InChIKey is NDAXKFOGTKUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-35-12-11-34-24(35)16-36(2)27(40)21-13-17(15-33)7-8-20(21)26-25-22(9-10-23(25)39)38(28(41)37(26)3)19-6-4-5-18(14-19)29(30,31)32/h4-8,11-14,26H,9-10,16H2,1-3H3.

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

5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 562.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 131636201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).