[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
C66H55F12N13O6 — CID 159827910
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1noc(-c2cc(F)ccc2C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)n1.O=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.O=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H19F4N5O2.2C22H18F4N4O2/c1-11-29-20(33-30-11)17-8-13(23)2-4-16(17)21(32)31-15-3-5-18(31)12(7-15)6-14-9-28-19(10-27-14)22(24,25)26;23-13-1-3-16(20-27-5-6-32-20)17(9-13)21(31)30-15-2-4-18(30)12(8-15)7-14-10-29-19(11-28-14)22(24,25)26;23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h2,4,8-10,12,15,18H,3,5-7H2,1H3;1,3,5-6,9-12,15,18H,2,4,7-8H2;1-3,6-7,10-12,14,17H,4-5,8-9H2
InChIKeyNNBTZVIUBAWQFA-UHFFFAOYSA-N
MW1354.23 g/mol
LogP13.28
Rot. Bonds12
About [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 159827910) has the molecular formula C66H55F12N13O6 and a molecular weight of 1354.23 g/mol. Its IUPAC name is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
|---|---|
| PubChem CID | 159827910 |
| Molecular Formula | C66H55F12N13O6 |
| Molecular Weight | 1354.23 g/mol |
| Exact Mass | 1353.42 |
| IUPAC Name | [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
| SMILES | Cc1noc(-c2cc(F)ccc2C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)n1.O=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.O=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2 |
| InChI | InChI=1S/C22H19F4N5O2.2C22H18F4N4O2/c1-11-29-20(33-30-11)17-8-13(23)2-4-16(17)21(32)31-15-3-5-18(31)12(7-15)6-14-9-28-19(10-27-14)22(24,25)26;23-13-1-3-16(20-27-5-6-32-20)17(9-13)21(31)30-15-2-4-18(30)12(8-15)7-14-10-29-19(11-28-14)22(24,25)26;23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h2,4,8-10,12,15,18H,3,5-7H2,1H3;1,3,5-6,9-12,15,18H,2,4,7-8H2;1-3,6-7,10-12,14,17H,4-5,8-9H2 |
| InChIKey | NNBTZVIUBAWQFA-UHFFFAOYSA-N |
| XLogP | 13.28 |
| TPSA | 229.25 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1354.23 |
| LogP ≤ 5 | 13.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 159827910) is [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1noc(-c2cc(F)ccc2C(=O)N2C3CCC2C(Cc2cnc(C(F)(F)F)cn2)C3)n1.O=C(c1c(F)cccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.O=C(c1cc(F)ccc1-c1ncco1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NNBTZVIUBAWQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2.2C22H18F4N4O2/c1-11-29-20(33-30-11)17-8-13(23)2-4-16(17)21(32)31-15-3-5-18(31)12(7-15)6-14-9-28-19(10-27-14)22(24,25)26;23-13-1-3-16(20-27-5-6-32-20)17(9-13)21(31)30-15-2-4-18(30)12(8-15)7-14-10-29-19(11-28-14)22(24,25)26;23-16-3-1-2-15(20-27-6-7-32-20)19(16)21(31)30-14-4-5-17(30)12(9-14)8-13-10-29-18(11-28-13)22(24,25)26/h2,4,8-10,12,15,18H,3,5-7H2,1H3;1,3,5-6,9-12,15,18H,2,4,7-8H2;1-3,6-7,10-12,14,17H,4-5,8-9H2.
What are the key properties of [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1354.23 g/mol, XLogP of 13.28, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-fluoro-6-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 159827910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159827910 — identifiers, structure, computed properties (public domain)
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