4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C32H29F3N4O4 — CID 56848071

About 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848071) has the molecular formula C32H29F3N4O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)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-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848071
• Molecular Formula: C32H29F3N4O4
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.21
• IUPAC Name: 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: Cc1ccc(-n2cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c(-c3ccc(F)c(F)c3F)n2)c(C)c1
• InChI: InChI=1S/C32H29F3N4O4/c1-19-3-10-26(20(2)15-19)39-17-22(29(36-39)24-8-9-25(33)28(35)27(24)34)16-37-13-11-32(12-14-37)18-38(31(42)43-32)23-6-4-21(5-7-23)30(40)41/h3-10,15,17H,11-14,16,18H2,1-2H3,(H,40,41)
• InChIKey: VKIJHKKZDBFBCE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)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-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848071) is 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)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-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)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-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1ccc(-n2cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c(-c3ccc(F)c(F)c3F)n2)c(C)c1.

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

The InChIKey is VKIJHKKZDBFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4/c1-19-3-10-26(20(2)15-19)39-17-22(29(36-39)24-8-9-25(33)28(35)27(24)34)16-37-13-11-32(12-14-37)18-38(31(42)43-32)23-6-4-21(5-7-23)30(40)41/h3-10,15,17H,11-14,16,18H2,1-2H3,(H,40,41).

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

4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 590.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-(2,4-dimethylphenyl)-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).