N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C37H47F4N5O3 — CID 166977297

About N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 166977297) has the molecular formula C37H47F4N5O3 and a molecular weight of 685.81 g/mol. Its IUPAC name is N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• PubChem CID: 166977297
• Molecular Formula: C37H47F4N5O3
• Molecular Weight: 685.81 g/mol
• Exact Mass: 685.36
• IUPAC Name: N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cccc(N(CC3CCC4(c5noc(C(C)(C)F)n5)CCCC3C4)C(=O)N3CCN(CC(F)(F)F)CC3)c2)cc1
• InChI: InChI=1S/C37H47F4N5O3/c1-34(2,38)32-42-31(43-49-32)36-15-6-8-27(22-36)28(14-16-36)23-46(33(47)45-19-17-44(18-20-45)24-37(39,40)41)30-9-5-7-26(21-30)25-10-12-29(13-11-25)35(3,4)48/h5,7,9-13,21,27-28,48H,6,8,14-20,22-24H2,1-4H3
• InChIKey: OZSAWLSUBDQQHQ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The IUPAC name of N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 166977297) is N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The canonical SMILES for N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC(C)(O)c1ccc(-c2cccc(N(CC3CCC4(c5noc(C(C)(C)F)n5)CCCC3C4)C(=O)N3CCN(CC(F)(F)F)CC3)c2)cc1.

What is the InChIKey of N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

The InChIKey is OZSAWLSUBDQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F4N5O3/c1-34(2,38)32-42-31(43-49-32)36-15-6-8-27(22-36)28(14-16-36)23-46(33(47)45-19-17-44(18-20-45)24-37(39,40)41)30-9-5-7-26(21-30)25-10-12-29(13-11-25)35(3,4)48/h5,7,9-13,21,27-28,48H,6,8,14-20,22-24H2,1-4H3.

What are the key properties of N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?

N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 685.81 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 166977297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).