(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one

C27H25F6N5OS — CID 58311781

About (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 58311781) has the molecular formula C27H25F6N5OS and a molecular weight of 581.59 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 58311781
• Molecular Formula: C27H25F6N5OS
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.17
• IUPAC Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one
• SMILES: C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C[C@H](C)N1C
• InChI: InChI=1S/C27H25F6N5OS/c1-15-12-37(13-16(2)36(15)3)25-35-24(39)23(40-25)9-17-4-7-22-19(8-17)11-34-38(22)14-18-5-6-20(26(28,29)30)10-21(18)27(31,32)33/h4-11,15-16H,12-14H2,1-3H3/b23-9-/t15-,16+
• InChIKey: QPRITEHCTKWNCX-XTAKAOOOSA-N
• XLogP: 6.12
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	6.12
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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one (CID 58311781) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one is C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C[C@H](C)N1C.

What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is QPRITEHCTKWNCX-XTAKAOOOSA-N. The full InChI is InChI=1S/C27H25F6N5OS/c1-15-12-37(13-16(2)36(15)3)25-35-24(39)23(40-25)9-17-4-7-22-19(8-17)11-34-38(22)14-18-5-6-20(26(28,29)30)10-21(18)27(31,32)33/h4-11,15-16H,12-14H2,1-3H3/b23-9-/t15-,16+.

What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one?

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 581.59 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).