1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

C29H33F3N4O3 — CID 133069965

About 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one

1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (PubChem CID 133069965) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• PubChem CID: 133069965
• Molecular Formula: C29H33F3N4O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
• SMILES: O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1
• InChI: InChI=1S/C29H33F3N4O3/c30-29(31,32)26-34-22-10-2-3-11-23(22)36(26)20-25(37)35-17-14-28(15-18-35)13-6-5-9-21-8-1-4-12-24(21)39-19-7-16-33-27(28)38/h1-4,8,10-12H,5-7,9,13-20H2,(H,33,38)
• InChIKey: AEECIVVKDZIRAH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The IUPAC name of 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one (CID 133069965) is 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one.

What is the SMILES notation for 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1.

What is the InChIKey of 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

The InChIKey is AEECIVVKDZIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c30-29(31,32)26-34-22-10-2-3-11-23(22)36(26)20-25(37)35-17-14-28(15-18-35)13-6-5-9-21-8-1-4-12-24(21)39-19-7-16-33-27(28)38/h1-4,8,10-12H,5-7,9,13-20H2,(H,33,38).

What are the key properties of 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one?

1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one has a molecular weight of 542.60 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133069965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).