4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile

C25H18F3N5O3 — CID 118692139

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

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 118692139) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
• PubChem CID: 118692139
• Molecular Formula: C25H18F3N5O3
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
• SMILES: Cc1nnc(-c2cc(C#N)ccc2C2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C)o1
• InChI: InChI=1S/C25H18F3N5O3/c1-13-30-31-23(36-13)18-10-14(12-29)6-7-17(18)22-21-19(8-9-20(21)34)33(24(35)32(22)2)16-5-3-4-15(11-16)25(26,27)28/h3-7,10-11,22H,8-9H2,1-2H3
• InChIKey: YINZTGWZYCZVLZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile (CID 118692139) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile.

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

The canonical SMILES for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile is Cc1nnc(-c2cc(C#N)ccc2C2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C)o1.

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

The InChIKey is YINZTGWZYCZVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-13-30-31-23(36-13)18-10-14(12-29)6-7-17(18)22-21-19(8-9-20(21)34)33(24(35)32(22)2)16-5-3-4-15(11-16)25(26,27)28/h3-7,10-11,22H,8-9H2,1-2H3.

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

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 493.45 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 118692139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).