4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C26H22F6N4O2S — CID 156520441

About 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520441) has the molecular formula C26H22F6N4O2S and a molecular weight of 568.54 g/mol. Its IUPAC name is 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156520441
• Molecular Formula: C26H22F6N4O2S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C(F)(F)F)cc24)SCCC3)[C@@H](C)C1
• InChI: InChI=1S/C26H22F6N4O2S/c1-3-19(37)34-6-7-35(13(2)12-34)24-15-11-16(26(30,31)32)20(21-17(28)9-14(27)10-18(21)29)23-22(15)36(25(38)33-24)5-4-8-39-23/h3,9-11,13H,1,4-8,12H2,2H3/t13-/m0/s1
• InChIKey: WWDBERILKAOLGO-ZDUSSCGKSA-N
• XLogP: 5.22
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520441) is 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)cc5F)c(C(F)(F)F)cc24)SCCC3)[C@@H](C)C1.

What is the InChIKey of 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is WWDBERILKAOLGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H22F6N4O2S/c1-3-19(37)34-6-7-35(13(2)12-34)24-15-11-16(26(30,31)32)20(21-17(28)9-14(27)10-18(21)29)23-22(15)36(25(38)33-24)5-4-8-39-23/h3,9-11,13H,1,4-8,12H2,2H3/t13-/m0/s1.

What are the key properties of 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 568.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156520441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).