4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H31F3N4O4 — CID 56848076

About 4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848076) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[8-[[1-cyclohexyl-5-(2,4,5-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-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848076
• Molecular Formula: C30H31F3N4O4
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4cnn(C5CCCCC5)c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
• InChI: InChI=1S/C30H31F3N4O4/c31-24-15-26(33)25(32)14-23(24)27-20(16-34-37(27)22-4-2-1-3-5-22)17-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39/h6-9,14-16,22H,1-5,10-13,17-18H2,(H,38,39)
• InChIKey: QUSUOOUAXXXDSF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-cyclohexyl-5-(2,4,5-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-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848076) is 4-[8-[[1-cyclohexyl-5-(2,4,5-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-cyclohexyl-5-(2,4,5-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-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cnn(C5CCCCC5)c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.

What is the InChIKey of 4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is QUSUOOUAXXXDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c31-24-15-26(33)25(32)14-23(24)27-20(16-34-37(27)22-4-2-1-3-5-22)17-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39/h6-9,14-16,22H,1-5,10-13,17-18H2,(H,38,39).

What are the key properties of 4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-cyclohexyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).