4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C32H33F3N4O5 — CID 123135885

About 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 123135885) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 123135885
• Molecular Formula: C32H33F3N4O5
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.24
• IUPAC Name: 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CC=C(C=CCC)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C32H33F3N4O5/c1-3-5-6-25(4-2)39-20-24(28(36-39)22-9-13-27(14-10-22)43-32(33,34)35)19-37-17-15-31(16-18-37)21-38(30(42)44-31)26-11-7-23(8-12-26)29(40)41/h4-14,20H,3,15-19,21H2,1-2H3,(H,40,41)
• InChIKey: KQDYQNLOSKGCGW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 123135885) is 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC=C(C=CCC)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is KQDYQNLOSKGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-3-5-6-25(4-2)39-20-24(28(36-39)22-9-13-27(14-10-22)43-32(33,34)35)19-37-17-15-31(16-18-37)21-38(30(42)44-31)26-11-7-23(8-12-26)29(40)41/h4-14,20H,3,15-19,21H2,1-2H3,(H,40,41).

What are the key properties of 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 610.63 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-hepta-2,4-dien-3-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 123135885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).