4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H16F4N4O3S — CID 69043585

About 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 69043585) has the molecular formula C23H16F4N4O3S and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 69043585
• Molecular Formula: C23H16F4N4O3S
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.09
• IUPAC Name: 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: CN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1=O
• InChI: InChI=1S/C23H16F4N4O3S/c1-30-6-7-31(12-20(30)32)22-29-21(33)19(35-22)10-13-2-5-18(16(24)9-13)34-17-4-3-14(11-28)8-15(17)23(25,26)27/h2-5,8-10H,6-7,12H2,1H3
• InChIKey: DZEAUHZBFRWBEL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 86.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 69043585) is 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1=O.

What is the InChIKey of 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is DZEAUHZBFRWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O3S/c1-30-6-7-31(12-20(30)32)22-29-21(33)19(35-22)10-13-2-5-18(16(24)9-13)34-17-4-3-14(11-28)8-15(17)23(25,26)27/h2-5,8-10H,6-7,12H2,1H3.

What are the key properties of 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?

4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 504.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69043585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).