1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

C29H37F3N4O3 — CID 110064251

About 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (PubChem CID 110064251) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.

Molecular Properties

• Compound Name: 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
• PubChem CID: 110064251
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
• SMILES: O=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
• InChI: InChI=1S/C29H37F3N4O3/c30-29(31,32)25-19-23(21-10-11-21)36(34-25)20-26(37)35-16-13-28(14-17-35)12-5-1-2-7-22-8-3-4-9-24(22)39-18-6-15-33-27(28)38/h3-4,8-9,19,21H,1-2,5-7,10-18,20H2,(H,33,38)
• InChIKey: ASRSXRNEDZXSSF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?

The IUPAC name of 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (CID 110064251) is 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.

What is the SMILES notation for 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?

The canonical SMILES for 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is O=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1.

What is the InChIKey of 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?

The InChIKey is ASRSXRNEDZXSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c30-29(31,32)25-19-23(21-10-11-21)36(34-25)20-26(37)35-16-13-28(14-17-35)12-5-1-2-7-22-8-3-4-9-24(22)39-18-6-15-33-27(28)38/h3-4,8-9,19,21H,1-2,5-7,10-18,20H2,(H,33,38).

What are the key properties of 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?

1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one has a molecular weight of 546.63 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 110064251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).