4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile

C27H18ClF3N6O3 — CID 172538089

About 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile

4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile (PubChem CID 172538089) has the molecular formula C27H18ClF3N6O3 and a molecular weight of 566.93 g/mol. Its IUPAC name is 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile
• PubChem CID: 172538089
• Molecular Formula: C27H18ClF3N6O3
• Molecular Weight: 566.93 g/mol
• Exact Mass: 566.11
• IUPAC Name: 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile
• SMILES: COc1cc(-c2cc(C#N)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C27H18ClF3N6O3/c1-35-13-33-23(34-35)12-37-26(38)24-21(36(27(37)39)11-15-6-19(29)25(31)20(30)7-15)8-16(9-22(24)40-2)17-5-14(10-32)3-4-18(17)28/h3-9,13H,11-12H2,1-2H3
• InChIKey: IECZHJOBNLAEQA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 107.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.93
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile (CID 172538089) is 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile.

What is the SMILES notation for 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile?

The canonical SMILES for 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile is COc1cc(-c2cc(C#N)ccc2Cl)cc2c1c(=O)n(Cc1ncn(C)n1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile?

The InChIKey is IECZHJOBNLAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N6O3/c1-35-13-33-23(34-35)12-37-26(38)24-21(36(27(37)39)11-15-6-19(29)25(31)20(30)7-15)8-16(9-22(24)40-2)17-5-14(10-32)3-4-18(17)28/h3-9,13H,11-12H2,1-2H3.

What are the key properties of 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile?

4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile has a molecular weight of 566.93 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile is sourced from PubChem (CID 172538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).