1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C28H37F3N4O2 — CID 133073262

About 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 133073262) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 133073262
• Molecular Formula: C28H37F3N4O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: O=C(Cn1ccc(C(F)(F)F)n1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1
• InChI: InChI=1S/C28H37F3N4O2/c29-28(30,31)25-10-14-35(32-25)20-26(36)34-15-12-27(13-16-34)11-4-3-6-23-5-1-2-7-24(23)37-18-17-33(21-27)19-22-8-9-22/h1-2,5,7,10,14,22H,3-4,6,8-9,11-13,15-21H2
• InChIKey: VSORICYHTRCUPJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 133073262) is 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1.

What is the InChIKey of 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is VSORICYHTRCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c29-28(30,31)25-10-14-35(32-25)20-26(36)34-15-12-27(13-16-34)11-4-3-6-23-5-1-2-7-24(23)37-18-17-33(21-27)19-22-8-9-22/h1-2,5,7,10,14,22H,3-4,6,8-9,11-13,15-21H2.

What are the key properties of 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 518.62 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 133073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).