Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
C125H110ClF13N12O19 — CID 158037914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccccc2Cl)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2F)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc6ccccc6c5)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1.O=C=O.O=C=O
InChIInChI=1S/C34H27F3N4O4.C31H27F3N4O5.C29H28ClF3N2O3.C29H28F4N2O3.2CO2/c35-28-12-11-27(29(36)30(28)37)31-24(19-41(38-31)26-10-5-21-3-1-2-4-23(21)17-26)18-39-15-13-34(14-16-39)20-40(33(44)45-34)25-8-6-22(7-9-25)32(42)43;32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40;2*1-3-37-25-15-19(21(14-18(25)2)20-8-9-23(31)27(33)26(20)32)16-34-12-10-29(11-13-34)17-35(28(36)38-29)24-7-5-4-6-22(24)30;2*2-1-3/h1-12,17,19H,13-16,18,20H2,(H,42,43);1-13,19H,14-18,20H2,(H,39,40);2*4-9,14-15H,3,10-13,16-17H2,1-2H3;;
InChIKeyFHZJXGUNIASXEU-UHFFFAOYSA-N
MW2366.75 g/mol
LogP25.49
Rot. Bonds25
About Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 158037914) has the molecular formula C125H110ClF13N12O19 and a molecular weight of 2366.75 g/mol. Its IUPAC name is bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
Molecular Properties
| Compound Name | Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid |
|---|---|
| PubChem CID | 158037914 |
| Molecular Formula | C125H110ClF13N12O19 |
| Molecular Weight | 2366.75 g/mol |
| Exact Mass | 2364.75 |
| IUPAC Name | bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid |
| SMILES | CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2Cl)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2F)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc6ccccc6c5)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1.O=C=O.O=C=O |
| InChI | InChI=1S/C34H27F3N4O4.C31H27F3N4O5.C29H28ClF3N2O3.C29H28F4N2O3.2CO2/c35-28-12-11-27(29(36)30(28)37)31-24(19-41(38-31)26-10-5-21-3-1-2-4-23(21)17-26)18-39-15-13-34(14-16-39)20-40(33(44)45-34)25-8-6-22(7-9-25)32(42)43;32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40;2*1-3-37-25-15-19(21(14-18(25)2)20-8-9-23(31)27(33)26(20)32)16-34-12-10-29(11-13-34)17-35(28(36)38-29)24-7-5-4-6-22(24)30;2*2-1-3/h1-12,17,19H,13-16,18,20H2,(H,42,43);1-13,19H,14-18,20H2,(H,39,40);2*4-9,14-15H,3,10-13,16-17H2,1-2H3;; |
| InChIKey | FHZJXGUNIASXEU-UHFFFAOYSA-N |
| XLogP | 25.49 |
| TPSA | 337.33 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2366.75 |
| LogP ≤ 5 | 25.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 158037914) is bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2Cl)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2F)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccc6ccccc6c5)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1.O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1.O=C=O.O=C=O.
What is the InChIKey of Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is FHZJXGUNIASXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O4.C31H27F3N4O5.C29H28ClF3N2O3.C29H28F4N2O3.2CO2/c35-28-12-11-27(29(36)30(28)37)31-24(19-41(38-31)26-10-5-21-3-1-2-4-23(21)17-26)18-39-15-13-34(14-16-39)20-40(33(44)45-34)25-8-6-22(7-9-25)32(42)43;32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40;2*1-3-37-25-15-19(21(14-18(25)2)20-8-9-23(31)27(33)26(20)32)16-34-12-10-29(11-13-34)17-35(28(36)38-29)24-7-5-4-6-22(24)30;2*2-1-3/h1-12,17,19H,13-16,18,20H2,(H,42,43);1-13,19H,14-18,20H2,(H,39,40);2*4-9,14-15H,3,10-13,16-17H2,1-2H3;;.
What are the key properties of Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 2366.75 g/mol, XLogP of 25.49, 25 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(carbon dioxide);3-(2-chlorophenyl)-8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(2-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;4-[8-[[1-naphthalen-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-phenyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 158037914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158037914 — identifiers, structure, computed properties (public domain)
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