carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C85H74F12N10O13 — CID 158448765

About carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 158448765) has the molecular formula C85H74F12N10O13 and a molecular weight of 1671.56 g/mol. Its IUPAC name is carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 158448765
• Molecular Formula: C85H74F12N10O13
• Molecular Weight: 1671.56 g/mol
• Exact Mass: 1670.52
• IUPAC Name: carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.O=C1OC2(CCN(Cc3cc(OC(F)(F)F)ccc3-c3ccc(F)c(F)c3F)CC2)CN1c1ccccc1.O=C=O
• InChI: InChI=1S/C30H25F3N4O4.C27H22F6N2O3.C27H27F3N4O4.CO2/c31-24-15-26(33)25(32)14-23(24)27-20(17-37(34-27)22-4-2-1-3-5-22)16-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39;28-22-9-8-21(23(29)24(22)30)20-7-6-19(37-27(31,32)33)14-17(20)15-34-12-10-26(11-13-34)16-35(25(36)38-26)18-4-2-1-3-5-18;1-16(2)34-14-18(24(31-34)20-7-8-21(28)23(30)22(20)29)13-32-11-9-27(10-12-32)15-33(26(37)38-27)19-5-3-17(4-6-19)25(35)36;2-1-3/h1-9,14-15,17H,10-13,16,18H2,(H,38,39);1-9,14H,10-13,15-16H2;3-8,14,16H,9-13,15H2,1-2H3,(H,35,36)
• InChIKey: HDSGJMUANDGKDN-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 251.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.56
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 158448765) is carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)n1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2ccc(F)c(F)c2F)n1.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.O=C1OC2(CCN(Cc3cc(OC(F)(F)F)ccc3-c3ccc(F)c(F)c3F)CC2)CN1c1ccccc1.O=C=O.

What is the InChIKey of carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is HDSGJMUANDGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4.C27H22F6N2O3.C27H27F3N4O4.CO2/c31-24-15-26(33)25(32)14-23(24)27-20(17-37(34-27)22-4-2-1-3-5-22)16-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39;28-22-9-8-21(23(29)24(22)30)20-7-6-19(37-27(31,32)33)14-17(20)15-34-12-10-26(11-13-34)16-35(25(36)38-26)18-4-2-1-3-5-18;1-16(2)34-14-18(24(31-34)20-7-8-21(28)23(30)22(20)29)13-32-11-9-27(10-12-32)15-33(26(37)38-27)19-5-3-17(4-6-19)25(35)36;2-1-3/h1-9,14-15,17H,10-13,16,18H2,(H,38,39);1-9,14H,10-13,15-16H2;3-8,14,16H,9-13,15H2,1-2H3,(H,35,36);.

What are the key properties of carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 1671.56 g/mol, XLogP of 16.96, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158448765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).