(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
C72H59ClF12N12O3 — CID 159622803
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20ClF3N4O.C24H19F5N4O.C24H20F4N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;25-15-11-31-22(32-12-15)21-18(2-1-3-19(21)26)23(34)33-17-6-7-20(33)13(9-17)8-16-5-4-14(10-30-16)24(27,28)29;25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2;1-5,10-13,17,20H,6-9H2;1-6,11-14,18,21H,7-10H2
InChIKeyMOCJWRKZXTXRNH-UHFFFAOYSA-N
MW1403.77 g/mol
LogP15.45
Rot. Bonds12
About (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 159622803) has the molecular formula C72H59ClF12N12O3 and a molecular weight of 1403.77 g/mol. Its IUPAC name is (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
|---|---|
| PubChem CID | 159622803 |
| Molecular Formula | C72H59ClF12N12O3 |
| Molecular Weight | 1403.77 g/mol |
| Exact Mass | 1402.43 |
| IUPAC Name | (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
| SMILES | O=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2 |
| InChI | InChI=1S/C24H20ClF3N4O.C24H19F5N4O.C24H20F4N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;25-15-11-31-22(32-12-15)21-18(2-1-3-19(21)26)23(34)33-17-6-7-20(33)13(9-17)8-16-5-4-14(10-30-16)24(27,28)29;25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2;1-5,10-13,17,20H,6-9H2;1-6,11-14,18,21H,7-10H2 |
| InChIKey | MOCJWRKZXTXRNH-UHFFFAOYSA-N |
| XLogP | 15.45 |
| TPSA | 176.94 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1403.77 |
| LogP ≤ 5 | 15.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 159622803) is (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is MOCJWRKZXTXRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O.C24H19F5N4O.C24H20F4N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28;25-15-11-31-22(32-12-15)21-18(2-1-3-19(21)26)23(34)33-17-6-7-20(33)13(9-17)8-16-5-4-14(10-30-16)24(27,28)29;25-16-12-30-22(31-13-16)19-3-1-2-4-20(19)23(33)32-18-7-8-21(32)14(10-18)9-17-6-5-15(11-29-17)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2;1-5,10-13,17,20H,6-9H2;1-6,11-14,18,21H,7-10H2.
What are the key properties of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 1403.77 g/mol, XLogP of 15.45, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 159622803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159622803 — identifiers, structure, computed properties (public domain)
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