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

C28H27F3N4O3 — CID 118692137

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

4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile (PubChem CID 118692137) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
• PubChem CID: 118692137
• Molecular Formula: C28H27F3N4O3
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.20
• IUPAC Name: 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CNC1CCOCC1
• InChI: InChI=1S/C28H27F3N4O3/c1-34-26(22-6-5-17(15-32)13-18(22)16-33-20-9-11-38-12-10-20)25-23(7-8-24(25)36)35(27(34)37)21-4-2-3-19(14-21)28(29,30)31/h2-6,13-14,20,26,33H,7-12,16H2,1H3/t26-/m1/s1
• InChIKey: BZNNKEZTQDRYNU-AREMUKBSSA-N
• XLogP: 5.08
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile (CID 118692137) is 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile.

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

The canonical SMILES for 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CNC1CCOCC1.

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

The InChIKey is BZNNKEZTQDRYNU-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-34-26(22-6-5-17(15-32)13-18(22)16-33-20-9-11-38-12-10-20)25-23(7-8-24(25)36)35(27(34)37)21-4-2-3-19(14-21)28(29,30)31/h2-6,13-14,20,26,33H,7-12,16H2,1H3/t26-/m1/s1.

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

4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile has a molecular weight of 524.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 118692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).