tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C27H30F4N4O4 — CID 161354944

About tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 161354944) has the molecular formula C27H30F4N4O4 and a molecular weight of 550.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 161354944
• Molecular Formula: C27H30F4N4O4
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.22
• IUPAC Name: tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1
• InChI: InChI=1S/C27H30F4N4O4/c1-24(2,3)39-23(37)35-25(4,5)17-12-19(16-6-8-18(28)9-7-16)34-22(13-17)26(38,27(29,30)31)11-10-21(36)20-14-32-15-33-20/h6-9,12-15,38H,10-11H2,1-5H3,(H,32,33)(H,35,37)
• InChIKey: RZAZVWHXINGFJC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 161354944) is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(O)(CCC(=O)c2cnc[nH]2)C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is RZAZVWHXINGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O4/c1-24(2,3)39-23(37)35-25(4,5)17-12-19(16-6-8-18(28)9-7-16)34-22(13-17)26(38,27(29,30)31)11-10-21(36)20-14-32-15-33-20/h6-9,12-15,38H,10-11H2,1-5H3,(H,32,33)(H,35,37).

What are the key properties of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 550.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 161354944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).