2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide

C28H26F6N6O2S — CID 53356016

About 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide

2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide (PubChem CID 53356016) has the molecular formula C28H26F6N6O2S and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide
• PubChem CID: 53356016
• Molecular Formula: C28H26F6N6O2S
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide
• SMILES: CN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)C1CCN(CC(N)=O)CC1
• InChI: InChI=1S/C28H26F6N6O2S/c1-38(20-6-8-39(9-7-20)15-24(35)41)26-37-25(42)23(43-26)11-16-2-5-22-18(10-16)13-36-40(22)14-17-3-4-19(27(29,30)31)12-21(17)28(32,33)34/h2-5,10-13,20H,6-9,14-15H2,1H3,(H2,35,41)/b23-11-
• InChIKey: JLRDRPIXJPWREE-KSEXSDGBSA-N
• XLogP: 4.97
• TPSA: 96.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide (CID 53356016) is 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide is CN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)C1CCN(CC(N)=O)CC1.

What is the InChIKey of 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide?

The InChIKey is JLRDRPIXJPWREE-KSEXSDGBSA-N. The full InChI is InChI=1S/C28H26F6N6O2S/c1-38(20-6-8-39(9-7-20)15-24(35)41)26-37-25(42)23(43-26)11-16-2-5-22-18(10-16)13-36-40(22)14-17-3-4-19(27(29,30)31)12-21(17)28(32,33)34/h2-5,10-13,20H,6-9,14-15H2,1H3,(H2,35,41)/b23-11-.

What are the key properties of 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide?

2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide has a molecular weight of 624.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide is sourced from PubChem (CID 53356016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).