4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C139H133Cl4F11N16O20 — CID 161386449

About 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 161386449) has the molecular formula C139H133Cl4F11N16O20 and a molecular weight of 2698.47 g/mol. Its IUPAC name is 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 161386449
• Molecular Formula: C139H133Cl4F11N16O20
• Molecular Weight: 2698.47 g/mol
• Exact Mass: 2694.85
• IUPAC Name: 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1.CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)cc2F)n1.Cc1cc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.Cc1cc(-c2ccc(C(F)(F)F)nc2)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.Cc1cc(-c2ccc(F)nc2)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C28H29ClF2N4O4.C28H30F2N4O4.C27H25ClF3N3O2.C27H24ClF3N2O2.C26H25ClFN3O2.3CO2/c1-27(2,3)35-15-18(24(32-35)20-12-23(31)21(29)13-22(20)30)14-33-10-8-28(9-11-33)16-34(26(38)39-28)19-6-4-17(5-7-19)25(36)37;1-27(2,3)34-16-19(24(31-34)22-9-6-20(29)14-23(22)30)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36;1-18-13-22(19-7-8-24(32-15-19)27(29,30)31)20(14-23(18)28)16-33-11-9-26(10-12-33)17-34(25(35)36-26)21-5-3-2-4-6-21;1-17-11-20(21-13-24(30)25(31)14-23(21)29)18(12-22(17)28)15-32-9-7-27(8-10-32)16-33(26(34)35-27)19-5-3-2-4-6-19;1-18-13-22(19-7-8-24(28)29-15-19)20(14-23(18)27)16-30-11-9-26(10-12-30)17-31(25(32)33-26)21-5-3-2-4-6-21;3*2-1-3/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,36,37);4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36);2-8,13-15H,9-12,16-17H2,1H3;2-6,11-14H,7-10,15-16H2,1H3;2-8,13-15H,9-12,16-17H2,1H3
• InChIKey: VSKJABRASCDHTA-UHFFFAOYSA-N
• XLogP: 28.73
• TPSA: 402.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.47
LogP ≤ 5	28.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 161386449) is 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(Cl)cc2F)n1.CC(C)(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)cc2F)n1.Cc1cc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.Cc1cc(-c2ccc(C(F)(F)F)nc2)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.Cc1cc(-c2ccc(F)nc2)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1Cl.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is VSKJABRASCDHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4.C28H30F2N4O4.C27H25ClF3N3O2.C27H24ClF3N2O2.C26H25ClFN3O2.3CO2/c1-27(2,3)35-15-18(24(32-35)20-12-23(31)21(29)13-22(20)30)14-33-10-8-28(9-11-33)16-34(26(38)39-28)19-6-4-17(5-7-19)25(36)37;1-27(2,3)34-16-19(24(31-34)22-9-6-20(29)14-23(22)30)15-32-12-10-28(11-13-32)17-33(26(37)38-28)21-7-4-18(5-8-21)25(35)36;1-18-13-22(19-7-8-24(32-15-19)27(29,30)31)20(14-23(18)28)16-33-11-9-26(10-12-33)17-34(25(35)36-26)21-5-3-2-4-6-21;1-17-11-20(21-13-24(30)25(31)14-23(21)29)18(12-22(17)28)15-32-9-7-27(8-10-32)16-33(26(34)35-27)19-5-3-2-4-6-19;1-18-13-22(19-7-8-24(28)29-15-19)20(14-23(18)27)16-30-11-9-26(10-12-30)17-31(25(32)33-26)21-5-3-2-4-6-21;3*2-1-3/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,36,37);4-9,14,16H,10-13,15,17H2,1-3H3,(H,35,36);2-8,13-15H,9-12,16-17H2,1H3;2-6,11-14H,7-10,15-16H2,1H3;2-8,13-15H,9-12,16-17H2,1H3;;;.

What are the key properties of 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 2698.47 g/mol, XLogP of 28.73, 22 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[1-tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 161386449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).