[3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate

C31H34FN5O4 — CID 167437127

About [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate

[3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate (PubChem CID 167437127) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate
• PubChem CID: 167437127
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4nc(-n5ccnn5)ccc4F)cc3)cc2)C1
• InChI: InChI=1S/C31H34FN5O4/c1-30(2,3)35-29(38)41-25-18-24(19-25)39-22-10-6-20(7-11-22)31(4,5)21-8-12-23(13-9-21)40-28-26(32)14-15-27(34-28)37-17-16-33-36-37/h6-17,24-25H,18-19H2,1-5H3,(H,35,38)
• InChIKey: WUGIVDDBQACVSE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The IUPAC name of [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate (CID 167437127) is [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate.

What is the SMILES notation for [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The canonical SMILES for [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CC(Oc2ccc(C(C)(C)c3ccc(Oc4nc(-n5ccnn5)ccc4F)cc3)cc2)C1.

What is the InChIKey of [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

The InChIKey is WUGIVDDBQACVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-30(2,3)35-29(38)41-25-18-24(19-25)39-22-10-6-20(7-11-22)31(4,5)21-8-12-23(13-9-21)40-28-26(32)14-15-27(34-28)37-17-16-33-36-37/h6-17,24-25H,18-19H2,1-5H3,(H,35,38).

What are the key properties of [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate?

[3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 559.64 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-[[3-fluoro-6-(triazol-1-yl)-2-pyridinyl]oxy]phenyl]propan-2-yl]phenoxy]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 167437127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).