tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate

C30H31ClF3N5O4S — CID 67240871

About tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 67240871) has the molecular formula C30H31ClF3N5O4S and a molecular weight of 650.12 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• PubChem CID: 67240871
• Molecular Formula: C30H31ClF3N5O4S
• Molecular Weight: 650.12 g/mol
• Exact Mass: 649.17
• IUPAC Name: tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate
• SMILES: COC[C@@H]1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H31ClF3N5O4S/c1-29(2,3)43-28(41)38-10-9-37(16-22(38)17-42-4)27-36-26(40)25(44-27)12-18-5-8-24-20(11-18)14-35-39(24)15-19-6-7-21(31)13-23(19)30(32,33)34/h5-8,11-14,22H,9-10,15-17H2,1-4H3/t22-/m0/s1
• InChIKey: IFCXQWRBYDZEAD-QFIPXVFZSA-N
• XLogP: 6.29
• TPSA: 89.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.12
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 67240871) is tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@@H]1CN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

The InChIKey is IFCXQWRBYDZEAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31ClF3N5O4S/c1-29(2,3)43-28(41)38-10-9-37(16-22(38)17-42-4)27-36-26(40)25(44-27)12-18-5-8-24-20(11-18)14-35-39(24)15-19-6-7-21(31)13-23(19)30(32,33)34/h5-8,11-14,22H,9-10,15-17H2,1-4H3/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 650.12 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67240871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).