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

C₂₈H₂₈F₃N₃O₂ — CID 160588605

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

3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 160588605) has the molecular formula C₂₈H₂₈F₃N₃O₂ and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 160588605
• Molecular Formula: C₂₈H₂₈F₃N₃O₂
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CCC(C)(C)C
• InChI: InChI=1S/C28H28F3N3O2/c1-27(2,3)13-12-18-14-17(16-32)8-9-21(18)25-24-22(10-11-23(24)35)34(26(36)33(25)4)20-7-5-6-19(15-20)28(29,30)31/h5-9,14-15,25H,10-13H2,1-4H3/t25-/m1/s1
• InChIKey: RCSHOHKMSPWWNH-RUZDIDTESA-N
• XLogP: 6.79
• TPSA: 64.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 160588605) is 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

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

The canonical SMILES for 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CCC(C)(C)C.

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

The InChIKey is RCSHOHKMSPWWNH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-27(2,3)13-12-18-14-17(16-32)8-9-21(18)25-24-22(10-11-23(24)35)34(26(36)33(25)4)20-7-5-6-19(15-20)28(29,30)31/h5-9,14-15,25H,10-13H2,1-4H3/t25-/m1/s1.

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

3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 495.55 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 160588605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160588605 — identifiers, structure, computed properties (public domain)

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