About 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole
2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 157328126) has the molecular formula C140H136F27N20O18S12+
and a molecular weight of 3284.50 g/mol. Its IUPAC name is 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.
Frequently Asked Questions
What is the IUPAC name of 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 157328126) is 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is C[n+]1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)c[nH]1.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccncc1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(F)c1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1)CCO2.
What is the InChIKey of 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is OZNBHGKBDNAEQJ-KOTVMUERSA-O. The full InChI is InChI=1S/2C25H22F6N2O3S2.C24H23F4N3O3S2.2C22H22F4N4O3S2.C22H24F3N5O3S2/c2*26-17-2-1-14(9-18(17)27)21-10-15(25(29,30)31)3-6-33(21)20-4-7-36-22-12-23(19(28)11-16(20)22)38(34,35)13-24-32-5-8-37-24;25-18-12-17-19(4-9-34-21(17)13-22(18)36(32,33)14-23-30-7-10-35-23)31-8-3-16(24(26,27)28)11-20(31)15-1-5-29-6-2-15;2*23-16-8-15-17(30-4-1-14(22(24,25)26)7-18(30)13-10-28-29-11-13)2-5-33-19(15)9-20(16)35(31,32)12-21-27-3-6-34-21;1-29-11-14(10-27-29)19-8-15(22(23,24)25)4-6-30(19)18-5-7-33-20-9-16(2-3-17(18)20)35(31,32)12-21-26-13-28-34-21/h2*1-2,5,8-9,11-12,15,20-21H,3-4,6-7,10,13H2;1-2,5-7,10,12-13,16,19-20H,3-4,8-9,11,14H2;2*3,6,8-11,14,17-18H,1-2,4-5,7,12H2,(H,28,29);2-3,9-11,13,15,18-19H,4-8,12H2,1H3/p+1/t15-,20+,21+;15-,20-,21+;16-,19+,20+;14-,17+,18+;14-,17-,18+;15-,18+,19+/m111111/s1.
What are the key properties of 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole?
2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 3284.50 g/mol, XLogP of 31.38, 30 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-4-[(2S,4R)-2-(3,4-difluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-6-fluoro-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4S)-6-fluoro-4-[(2S,4R)-2-pyridin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;5-[[(4S)-4-[(2S,4R)-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 157328126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).