2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
C96H94ClF21N10O7 — CID 158966556
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.CC(C)(C)c1cc(CC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C20H23F3N2O2.2C19H16F6N2O.C18H16ClF3N2O/c2*1-19(2,3)18-12-14(24-27-18)11-17(26)16-5-4-10-25(16)15-8-6-13(7-9-15)20(21,22)23;2*20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25;19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h2*6-9,12,16H,4-5,10-11H2,1-3H3;2*3-8,11,16H,1-2,9-10H2;3-8,11,16H,1-2,9-10H2/t5*16-/m10100/s1
InChIKeyJNGWJXHGFUZMOZ-FNYOQJRESA-N
MW1934.28 g/mol
LogP23.88
Rot. Bonds20
About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158966556) has the molecular formula C96H94ClF21N10O7 and a molecular weight of 1934.28 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
Molecular Properties
| Compound Name | 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone |
|---|---|
| PubChem CID | 158966556 |
| Molecular Formula | C96H94ClF21N10O7 |
| Molecular Weight | 1934.28 g/mol |
| Exact Mass | 1932.67 |
| IUPAC Name | 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone |
| SMILES | CC(C)(C)c1cc(CC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.CC(C)(C)c1cc(CC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/2C20H23F3N2O2.2C19H16F6N2O.C18H16ClF3N2O/c2*1-19(2,3)18-12-14(24-27-18)11-17(26)16-5-4-10-25(16)15-8-6-13(7-9-15)20(21,22)23;2*20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25;19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h2*6-9,12,16H,4-5,10-11H2,1-3H3;2*3-8,11,16H,1-2,9-10H2;3-8,11,16H,1-2,9-10H2/t5*16-/m10100/s1 |
| InChIKey | JNGWJXHGFUZMOZ-FNYOQJRESA-N |
| XLogP | 23.88 |
| TPSA | 192.28 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1934.28 |
| LogP ≤ 5 | 23.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158966556) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.CC(C)(C)c1cc(CC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(C(F)(F)F)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1c1ccc(Cl)cc1.O=C(Cc1ccc(C(F)(F)F)cn1)[C@H]1CCCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is JNGWJXHGFUZMOZ-FNYOQJRESA-N. The full InChI is InChI=1S/2C20H23F3N2O2.2C19H16F6N2O.C18H16ClF3N2O/c2*1-19(2,3)18-12-14(24-27-18)11-17(26)16-5-4-10-25(16)15-8-6-13(7-9-15)20(21,22)23;2*20-18(21,22)12-4-7-15(8-5-12)27-9-1-2-16(27)17(28)10-14-6-3-13(11-26-14)19(23,24)25;19-13-4-7-15(8-5-13)24-9-1-2-16(24)17(25)10-14-6-3-12(11-23-14)18(20,21)22/h2*6-9,12,16H,4-5,10-11H2,1-3H3;2*3-8,11,16H,1-2,9-10H2;3-8,11,16H,1-2,9-10H2/t5*16-/m10100/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 1934.28 g/mol, XLogP of 23.88, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanone;1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone;1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158966556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158966556 — identifiers, structure, computed properties (public domain)
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