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

C51H44BrF6N7O5 — CID 118695651

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

3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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 118695651) has the molecular formula C51H44BrF6N7O5 and a molecular weight of 1028.85 g/mol. Its IUPAC name is 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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.

Molecular Properties

• Compound Name: 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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: 118695651
• Molecular Formula: C51H44BrF6N7O5
• Molecular Weight: 1028.85 g/mol
• Exact Mass: 1027.25
• IUPAC Name: 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1CBr.CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CNC1CCOCC1
• InChI: InChI=1S/C28H27F3N4O3.C23H17BrF3N3O2/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;1-29-21(17-6-5-13(12-28)9-14(17)11-24)20-18(7-8-19(20)31)30(22(29)32)16-4-2-3-15(10-16)23(25,26)27/h2-6,13-14,20,26,33H,7-12,16H2,1H3;2-6,9-10,21H,7-8,11H2,1H3/t26-;/m1./s1
• InChIKey: YDFGWFVPHJSCSP-UFTMZEDQSA-N
• XLogP: 10.78
• TPSA: 150.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.85
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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 (CID 118695651) is 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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.

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

The canonical SMILES for 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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 is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1CBr.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 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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?

The InChIKey is YDFGWFVPHJSCSP-UFTMZEDQSA-N. The full InChI is InChI=1S/C28H27F3N4O3.C23H17BrF3N3O2/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;1-29-21(17-6-5-13(12-28)9-14(17)11-24)20-18(7-8-19(20)31)30(22(29)32)16-4-2-3-15(10-16)23(25,26)27/h2-6,13-14,20,26,33H,7-12,16H2,1H3;2-6,9-10,21H,7-8,11H2,1H3/t26-;/m1./s1.

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

3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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 1028.85 g/mol, XLogP of 10.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]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 is sourced from PubChem (CID 118695651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).