(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C33H39F5N4O4 — CID 154683369

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 154683369) has the molecular formula C33H39F5N4O4 and a molecular weight of 650.69 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• PubChem CID: 154683369
• Molecular Formula: C33H39F5N4O4
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.29
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
• SMILES: CC(C)(O)c1ccc(-c2cc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)OC(C)(C)C(F)(F)F)ncc2F)cc1
• InChI: InChI=1S/C33H39F5N4O4/c1-28(2,35)26-40-25(41-46-26)32-14-11-31(12-15-32,13-16-32)19-42(27(43)45-30(5,6)33(36,37)38)24-17-22(23(34)18-39-24)20-7-9-21(10-8-20)29(3,4)44/h7-10,17-18,44H,11-16,19H2,1-6H3
• InChIKey: MBCBSXZZVKZFRU-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 154683369) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC(C)(O)c1ccc(-c2cc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)OC(C)(C)C(F)(F)F)ncc2F)cc1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

The InChIKey is MBCBSXZZVKZFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F5N4O4/c1-28(2,35)26-40-25(41-46-26)32-14-11-31(12-15-32,13-16-32)19-42(27(43)45-30(5,6)33(36,37)38)24-17-22(23(34)18-39-24)20-7-9-21(10-8-20)29(3,4)44/h7-10,17-18,44H,11-16,19H2,1-6H3.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 650.69 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 154683369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).