(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C25H24ClF5N4O2S — CID 156521323

About (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156521323) has the molecular formula C25H24ClF5N4O2S and a molecular weight of 575.00 g/mol. Its IUPAC name is (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156521323
• Molecular Formula: C25H24ClF5N4O2S
• Molecular Weight: 575.00 g/mol
• Exact Mass: 574.12
• IUPAC Name: (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(N4CCN(C)C[C@@H]4C)nc(=O)n(c23)C1
• InChI: InChI=1S/C25H24ClF5N4O2S/c1-12-9-33(2)4-5-34(12)23-15-6-16(25(29,30)31)20(14-7-17(26)19(28)8-18(14)27)22-21(15)35(24(36)32-23)10-13(37-3)11-38-22/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13-/m0/s1
• InChIKey: GHIVAVJELXOEHC-STQMWFEESA-N
• XLogP: 5.27
• TPSA: 50.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156521323) is (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-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 (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is CO[C@@H]1CSc2c(-c3cc(Cl)c(F)cc3F)c(C(F)(F)F)cc3c(N4CCN(C)C[C@@H]4C)nc(=O)n(c23)C1.

What is the InChIKey of (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is GHIVAVJELXOEHC-STQMWFEESA-N. The full InChI is InChI=1S/C25H24ClF5N4O2S/c1-12-9-33(2)4-5-34(12)23-15-6-16(25(29,30)31)20(14-7-17(26)19(28)8-18(14)27)22-21(15)35(24(36)32-23)10-13(37-3)11-38-22/h6-8,12-13H,4-5,9-11H2,1-3H3/t12-,13-/m0/s1.

What are the key properties of (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 575.00 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(5-chloro-2,4-difluorophenyl)-4-[(2S)-2,4-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156521323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).