5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
C140H136F22N22O18S12 — CID 159869255
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESO=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1
InChIInChI=1S/2C24H23F4N3O3S2.2C23H22F4N4O3S2.2C23H23F3N4O3S2/c2*25-18-11-17-19(4-8-34-21(17)12-22(18)36(32,33)14-23-30-6-9-35-23)31-7-3-16(24(26,27)28)10-20(31)15-2-1-5-29-13-15;2*24-16-10-15-18(5-8-34-20(15)11-21(16)36(32,33)12-22-29-13-30-35-22)31-7-4-14(23(25,26)27)9-19(31)17-3-1-2-6-28-17;2*24-23(25,26)15-6-9-30(20(11-15)18-3-1-2-8-27-18)19-7-10-33-21-12-16(4-5-17(19)21)35(31,32)13-22-28-14-29-34-22/h2*1-2,5-6,9,11-13,16,19-20H,3-4,7-8,10,14H2;2*1-3,6,10-11,13-14,18-19H,4-5,7-9,12H2;2*1-5,8,12,14-15,19-20H,6-7,9-11,13H2/t16-,19+,20+;16-,19-,20+;14-,18+,19+;14-,18-,19+;15-,19+,20+;15-,19-,20+/m111111/s1
InChIKeyNSCYEVPNDAWPJJ-XFELHHOYSA-N
MW3217.52 g/mol
LogP30.24
Rot. Bonds30
About 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 159869255) has the molecular formula C140H136F22N22O18S12 and a molecular weight of 3217.52 g/mol. Its IUPAC name is 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.
Molecular Properties
| Compound Name | 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole |
|---|---|
| PubChem CID | 159869255 |
| Molecular Formula | C140H136F22N22O18S12 |
| Molecular Weight | 3217.52 g/mol |
| Exact Mass | 3214.67 |
| IUPAC Name | 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole |
| SMILES | O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1 |
| InChI | InChI=1S/2C24H23F4N3O3S2.2C23H22F4N4O3S2.2C23H23F3N4O3S2/c2*25-18-11-17-19(4-8-34-21(17)12-22(18)36(32,33)14-23-30-6-9-35-23)31-7-3-16(24(26,27)28)10-20(31)15-2-1-5-29-13-15;2*24-16-10-15-18(5-8-34-20(15)11-21(16)36(32,33)12-22-29-13-30-35-22)31-7-4-14(23(25,26)27)9-19(31)17-3-1-2-6-28-17;2*24-23(25,26)15-6-9-30(20(11-15)18-3-1-2-8-27-18)19-7-10-33-21-12-16(4-5-17(19)21)35(31,32)13-22-28-14-29-34-22/h2*1-2,5-6,9,11-13,16,19-20H,3-4,7-8,10,14H2;2*1-3,6,10-11,13-14,18-19H,4-5,7-9,12H2;2*1-5,8,12,14-15,19-20H,6-7,9-11,13H2/t16-,19+,20+;16-,19-,20+;14-,18+,19+;14-,18-,19+;15-,19+,20+;15-,19-,20+/m111111/s1 |
| InChIKey | NSCYEVPNDAWPJJ-XFELHHOYSA-N |
| XLogP | 30.24 |
| TPSA | 485.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 214 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3217.52 |
| LogP ≤ 5 | 30.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 46 |
Frequently Asked Questions
What is the IUPAC name of 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 159869255) is 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cccnc1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1.
What is the InChIKey of 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is NSCYEVPNDAWPJJ-XFELHHOYSA-N. The full InChI is InChI=1S/2C24H23F4N3O3S2.2C23H22F4N4O3S2.2C23H23F3N4O3S2/c2*25-18-11-17-19(4-8-34-21(17)12-22(18)36(32,33)14-23-30-6-9-35-23)31-7-3-16(24(26,27)28)10-20(31)15-2-1-5-29-13-15;2*24-16-10-15-18(5-8-34-20(15)11-21(16)36(32,33)12-22-29-13-30-35-22)31-7-4-14(23(25,26)27)9-19(31)17-3-1-2-6-28-17;2*24-23(25,26)15-6-9-30(20(11-15)18-3-1-2-8-27-18)19-7-10-33-21-12-16(4-5-17(19)21)35(31,32)13-22-28-14-29-34-22/h2*1-2,5-6,9,11-13,16,19-20H,3-4,7-8,10,14H2;2*1-3,6,10-11,13-14,18-19H,4-5,7-9,12H2;2*1-5,8,12,14-15,19-20H,6-7,9-11,13H2/t16-,19+,20+;16-,19-,20+;14-,18+,19+;14-,18-,19+;15-,19+,20+;15-,19-,20+/m111111/s1.
What are the key properties of 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 3217.52 g/mol, XLogP of 30.24, 30 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2S,4R)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4R)-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 159869255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159869255 — identifiers, structure, computed properties (public domain)
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