tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C37H40F4N4O4 — CID 155429905

About tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 155429905) has the molecular formula C37H40F4N4O4 and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 155429905
• Molecular Formula: C37H40F4N4O4
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.30
• IUPAC Name: tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
• InChI: InChI=1S/C37H40F4N4O4/c1-36(2,3)49-35(46)44-18-16-27(17-19-44)48-31-15-13-26(23-42-31)33(29(22-37(39,40)41)24-9-5-4-6-10-24)25-12-14-30-28(21-25)34(38)43-45(30)32-11-7-8-20-47-32/h4-6,9-10,12-15,21,23,27,32H,7-8,11,16-20,22H2,1-3H3/b33-29-
• InChIKey: KTSUXGGOXUJOCL-IYOYZZHUSA-N
• XLogP: 8.96
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 155429905) is tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The InChIKey is KTSUXGGOXUJOCL-IYOYZZHUSA-N. The full InChI is InChI=1S/C37H40F4N4O4/c1-36(2,3)49-35(46)44-18-16-27(17-19-44)48-31-15-13-26(23-42-31)33(29(22-37(39,40)41)24-9-5-4-6-10-24)25-12-14-30-28(21-25)34(38)43-45(30)32-11-7-8-20-47-32/h4-6,9-10,12-15,21,23,27,32H,7-8,11,16-20,22H2,1-3H3/b33-29-.

What are the key properties of tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 680.74 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 155429905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).