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

C31H33F3N4O4 — CID 56848070

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

4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848070) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)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-cyclohexyl-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848070
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: 4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]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(Cc4cn(C5CCCCC5)nc4-c4cccc(C(F)(F)F)c4)CC3)OC2=O)cc1
• InChI: InChI=1S/C31H33F3N4O4/c32-31(33,34)24-6-4-5-22(17-24)27-23(19-38(35-27)26-7-2-1-3-8-26)18-36-15-13-30(14-16-36)20-37(29(41)42-30)25-11-9-21(10-12-25)28(39)40/h4-6,9-12,17,19,26H,1-3,7-8,13-16,18,20H2,(H,39,40)
• InChIKey: JVGSHVFKCQEETR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)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-cyclohexyl-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848070) is 4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)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-cyclohexyl-3-[3-(trifluoromethyl)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-cyclohexyl-3-[3-(trifluoromethyl)phenyl]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(Cc4cn(C5CCCCC5)nc4-c4cccc(C(F)(F)F)c4)CC3)OC2=O)cc1.

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

The InChIKey is JVGSHVFKCQEETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c32-31(33,34)24-6-4-5-22(17-24)27-23(19-38(35-27)26-7-2-1-3-8-26)18-36-15-13-30(14-16-36)20-37(29(41)42-30)25-11-9-21(10-12-25)28(39)40/h4-6,9-12,17,19,26H,1-3,7-8,13-16,18,20H2,(H,39,40).

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

4-[8-[[1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 582.62 g/mol, XLogP of 6.76, 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-3-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).