N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C166H185F21N42O28S15 — CID 159128045

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccnn2C)c(OC)c1.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3OS(C)(=O)=O)c(OC)c1.Cn1nccc1[C@@H]1CC(C(F)(F)F)CCN1.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1C1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C30H33F3N6O5S2.5C21H23F3N6O3S2.C21H23N3O8S3.C10H14F3N3/c1-37-25(8-11-35-37)26-14-20(30(31,32)33)9-12-38(26)24-10-13-44-28-16-22(6-7-23(24)28)46(40,41)39(29-34-18-36-45-29)17-19-4-5-21(42-2)15-27(19)43-3;5*1-29-17(4-7-26-29)18-10-13(21(22,23)24)5-8-30(18)16-6-9-33-19-11-14(2-3-15(16)19)35(31,32)28-20-25-12-27-34-20;1-29-15-5-4-14(19(10-15)30-2)12-24(21-22-13-23-33-21)35(27,28)16-6-7-17-18(32-34(3,25)26)8-9-31-20(17)11-16;1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13/h4-8,11,15-16,18,20,24,26H,9-10,12-14,17H2,1-3H3;5*2-4,7,11-13,16,18H,5-6,8-10H2,1H3,(H,25,27,28);4-7,10-11,13,18H,8-9,12H2,1-3H3;3,5,7-8,14H,2,4,6H2,1H3/t20-,24?,26+;13-,16?,18+;2*13-,16+,18+;2*13-,16-,18+;18-;7?,8-/m11101010/s1
InChIKeyKGNHUUGUGGOTHF-NWKFOJCJSA-N
MW4096.53 g/mol
LogP29.86
Rot. Bonds44

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 159128045) has the molecular formula C166H185F21N42O28S15 and a molecular weight of 4096.53 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID159128045
Molecular FormulaC166H185F21N42O28S15
Molecular Weight4096.53 g/mol
Exact Mass4092.98
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccnn2C)c(OC)c1.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3OS(C)(=O)=O)c(OC)c1.Cn1nccc1[C@@H]1CC(C(F)(F)F)CCN1.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1C1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
InChIInChI=1S/C30H33F3N6O5S2.5C21H23F3N6O3S2.C21H23N3O8S3.C10H14F3N3/c1-37-25(8-11-35-37)26-14-20(30(31,32)33)9-12-38(26)24-10-13-44-28-16-22(6-7-23(24)28)46(40,41)39(29-34-18-36-45-29)17-19-4-5-21(42-2)15-27(19)43-3;5*1-29-17(4-7-26-29)18-10-13(21(22,23)24)5-8-30(18)16-6-9-33-19-11-14(2-3-15(16)19)35(31,32)28-20-25-12-27-34-20;1-29-15-5-4-14(19(10-15)30-2)12-24(21-22-13-23-33-21)35(27,28)16-6-7-17-18(32-34(3,25)26)8-9-31-20(17)11-16;1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13/h4-8,11,15-16,18,20,24,26H,9-10,12-14,17H2,1-3H3;5*2-4,7,11-13,16,18H,5-6,8-10H2,1H3,(H,25,27,28);4-7,10-11,13,18H,8-9,12H2,1-3H3;3,5,7-8,14H,2,4,6H2,1H3/t20-,24?,26+;13-,16?,18+;2*13-,16+,18+;2*13-,16-,18+;18-;7?,8-/m11101010/s1
InChIKeyKGNHUUGUGGOTHF-NWKFOJCJSA-N
XLogP29.86
TPSA787.18 Ų
H-Bond Donors6
H-Bond Acceptors70
Rotatable Bonds44
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004096.53
LogP ≤ 529.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1070

Analyze N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 159128045) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCCC3N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccnn2C)c(OC)c1.COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@H]3OS(C)(=O)=O)c(OC)c1.Cn1nccc1[C@@H]1CC(C(F)(F)F)CCN1.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1C1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@@H]1C[C@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KGNHUUGUGGOTHF-NWKFOJCJSA-N. The full InChI is InChI=1S/C30H33F3N6O5S2.5C21H23F3N6O3S2.C21H23N3O8S3.C10H14F3N3/c1-37-25(8-11-35-37)26-14-20(30(31,32)33)9-12-38(26)24-10-13-44-28-16-22(6-7-23(24)28)46(40,41)39(29-34-18-36-45-29)17-19-4-5-21(42-2)15-27(19)43-3;5*1-29-17(4-7-26-29)18-10-13(21(22,23)24)5-8-30(18)16-6-9-33-19-11-14(2-3-15(16)19)35(31,32)28-20-25-12-27-34-20;1-29-15-5-4-14(19(10-15)30-2)12-24(21-22-13-23-33-21)35(27,28)16-6-7-17-18(32-34(3,25)26)8-9-31-20(17)11-16;1-16-9(3-5-15-16)8-6-7(2-4-14-8)10(11,12)13/h4-8,11,15-16,18,20,24,26H,9-10,12-14,17H2,1-3H3;5*2-4,7,11-13,16,18H,5-6,8-10H2,1H3,(H,25,27,28);4-7,10-11,13,18H,8-9,12H2,1-3H3;3,5,7-8,14H,2,4,6H2,1H3/t20-,24?,26+;13-,16?,18+;2*13-,16+,18+;2*13-,16-,18+;18-;7?,8-/m11101010/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 4096.53 g/mol, XLogP of 29.86, 44 rotatable bonds, 6 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;[(4R)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl] methanesulfonate;(2S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine;4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2R,4S)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 159128045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).