tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate

C28H29ClF3N5O4S — CID 67345630

About tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate (PubChem CID 67345630) has the molecular formula C28H29ClF3N5O4S and a molecular weight of 624.09 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 67345630
• Molecular Formula: C28H29ClF3N5O4S
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.16
• IUPAC Name: tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate
• SMILES: CN(CC(O)CNC(=O)OC(C)(C)C)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C28H29ClF3N5O4S/c1-27(2,3)41-26(40)33-13-20(38)15-36(4)25-35-24(39)23(42-25)10-16-5-8-22-18(9-16)12-34-37(22)14-17-6-7-19(29)11-21(17)28(30,31)32/h5-12,20,38H,13-15H2,1-4H3,(H,33,40)
• InChIKey: NAWLQCFBONEAQR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 109.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate (CID 67345630) is tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate is CN(CC(O)CNC(=O)OC(C)(C)C)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

What is the InChIKey of tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate?

The InChIKey is NAWLQCFBONEAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O4S/c1-27(2,3)41-26(40)33-13-20(38)15-36(4)25-35-24(39)23(42-25)10-16-5-8-22-18(9-16)12-34-37(22)14-17-6-7-19(29)11-21(17)28(30,31)32/h5-12,20,38H,13-15H2,1-4H3,(H,33,40).

What are the key properties of tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate?

tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate has a molecular weight of 624.09 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 67345630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).