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

C28H32F4N4O4 — CID 162151830

About tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(2-methyl-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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 162151830) has the molecular formula C28H32F4N4O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(2-methyl-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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 162151830
• Molecular Formula: C28H32F4N4O4
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.24
• IUPAC Name: tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: Cc1ncc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)[nH]1
• InChI: InChI=1S/C28H32F4N4O4/c1-16-33-15-21(34-16)22(37)11-12-27(39,28(30,31)32)23-14-18(26(5,6)36-24(38)40-25(2,3)4)13-20(35-23)17-7-9-19(29)10-8-17/h7-10,13-15,39H,11-12H2,1-6H3,(H,33,34)(H,36,38)
• InChIKey: IKFXVJNFOODHIR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	6.09
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-(2-methyl-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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 162151830) is tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(2-methyl-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-(2-methyl-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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is Cc1ncc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)cc3)n2)C(F)(F)F)[nH]1.

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

The InChIKey is IKFXVJNFOODHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N4O4/c1-16-33-15-21(34-16)22(37)11-12-27(39,28(30,31)32)23-14-18(26(5,6)36-24(38)40-25(2,3)4)13-20(35-23)17-7-9-19(29)10-8-17/h7-10,13-15,39H,11-12H2,1-6H3,(H,33,34)(H,36,38).

What are the key properties of tert-butyl N-[2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-5-(2-methyl-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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 564.58 g/mol, XLogP of 6.09, 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-(2-methyl-1H-imidazol-5-yl)-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 162151830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).