About 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 123611868) has the molecular formula C27H19F9N2O3
and a molecular weight of 590.44 g/mol. Its IUPAC name is 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
Molecular Properties
| Compound Name | 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one |
|---|
| PubChem CID | 123611868 |
|---|
| Molecular Formula | C27H19F9N2O3 |
|---|
| Molecular Weight | 590.44 g/mol |
|---|
| Exact Mass | 590.13 |
|---|
| IUPAC Name | 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one |
|---|
| SMILES | COc1ccccc1-c1ccc(C(F)(F)F)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2 |
|---|
| InChI | InChI=1S/C27H19F9N2O3/c1-40-20-5-3-2-4-18(20)17-6-7-21(27(34,35)36)37-19(17)13-38-23(39)41-22(24(38)8-9-24)14-10-15(25(28,29)30)12-16(11-14)26(31,32)33/h2-7,10-12,22H,8-9,13H2,1H3 |
|---|
| InChIKey | RHTHSIUQQWZMGR-UHFFFAOYSA-N |
|---|
| XLogP | 8.04 |
|---|
| TPSA | 51.66 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 590.44 |
| LogP ≤ 5 | 8.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 123611868) is 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is COc1ccccc1-c1ccc(C(F)(F)F)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C12CC2.
What is the InChIKey of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is RHTHSIUQQWZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9N2O3/c1-40-20-5-3-2-4-18(20)17-6-7-21(27(34,35)36)37-19(17)13-38-23(39)41-22(24(38)8-9-24)14-10-15(25(28,29)30)12-16(11-14)26(31,32)33/h2-7,10-12,22H,8-9,13H2,1H3.
What are the key properties of 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 590.44 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 123611868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).