N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

C₃₈H₄₆FN₅O₄ — CID 155063866

About N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (PubChem CID 155063866) has the molecular formula C₃₈H₄₆FN₅O₄ and a molecular weight of 655.82 g/mol. Its IUPAC name is N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• PubChem CID: 155063866
• Molecular Formula: C₃₈H₄₆FN₅O₄
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.35
• IUPAC Name: N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• SMILES: CC(C)(C#N)Oc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)=C(C3)C4)C(=O)N3CCC(C(C)(C)O)CC3)c2)cc1
• InChI: InChI=1S/C38H46FN5O4/c1-35(2,23-40)47-30-12-10-25(11-13-30)26-8-7-9-29(20-26)44(34(45)43-18-15-28(16-19-43)37(5,6)46)24-38-17-14-31(27(21-38)22-38)32-41-33(48-42-32)36(3,4)39/h7-13,20,28,46H,14-19,21-22,24H2,1-6H3
• InChIKey: YGJLHLPVHQOYAD-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 115.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The IUPAC name of N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (CID 155063866) is N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is CC(C)(C#N)Oc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)=C(C3)C4)C(=O)N3CCC(C(C)(C)O)CC3)c2)cc1.

What is the InChIKey of N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The InChIKey is YGJLHLPVHQOYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN5O4/c1-35(2,23-40)47-30-12-10-25(11-13-30)26-8-7-9-29(20-26)44(34(45)43-18-15-28(16-19-43)37(5,6)46)24-38-17-14-31(27(21-38)22-38)32-41-33(48-42-32)36(3,4)39/h7-13,20,28,46H,14-19,21-22,24H2,1-6H3.

What are the key properties of N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide has a molecular weight of 655.82 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-cyanopropan-2-yloxy)phenyl]phenyl]-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[3.1.1]hept-4-enyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 155063866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155063866 — identifiers, structure, computed properties (public domain)

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