5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide

C116H121ClF16N22O16S10 — CID 158278753

IUPAC5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n(C)n1.Cn1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)cn1.Cn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n1.NC(=O)c1cccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)c1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H25F3N4O4S2.C24H22ClF4N3O3S2.C23H26F3N5O3S2.2C22H24F3N5O3S2/c26-25(27,28)17-6-8-32(21(11-17)15-2-1-3-16(10-15)24(29)33)20-7-9-36-22-12-18(4-5-19(20)22)38(34,35)13-23-30-14-31-37-23;25-18-9-14(1-4-19(18)26)21-10-15(24(27,28)29)5-7-32(21)20-6-8-35-22-11-16(2-3-17(20)22)37(33,34)12-23-30-13-31-36-23;1-14-9-19(30(2)29-14)20-10-15(23(24,25)26)5-7-31(20)18-6-8-34-21-11-16(3-4-17(18)21)36(32,33)12-22-27-13-28-35-22;1-29-7-5-17(28-29)19-10-14(22(23,24)25)4-8-30(19)18-6-9-33-20-11-15(2-3-16(18)20)35(31,32)12-21-26-13-27-34-21;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/h1-5,10,12,14,17,20-21H,6-9,11,13H2,(H2,29,33);1-4,9,11,13,15,20-21H,5-8,10,12H2;3-4,9,11,13,15,18,20H,5-8,10,12H2,1-2H3;2-3,5,7,11,13-14,18-19H,4,6,8-10,12H2,1H3;2-3,9-11,13,15,18-19H,4-8,12H2,1H3/t17-,20+,21+;15-,20+,21+;15-,18+,20+;14-,18+,19+;15-,18+,19+/m11111/s1
InChIKeyGJYGEOHIQOEQMM-XMTCCNKNSA-N
MW2739.47 g/mol
LogP23.16
Rot. Bonds26

About 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide

5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide (PubChem CID 158278753) has the molecular formula C116H121ClF16N22O16S10 and a molecular weight of 2739.47 g/mol. Its IUPAC name is 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide.

Molecular Properties

Compound Name5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide
PubChem CID158278753
Molecular FormulaC116H121ClF16N22O16S10
Molecular Weight2739.47 g/mol
Exact Mass2736.60
IUPAC Name5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n(C)n1.Cn1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)cn1.Cn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n1.NC(=O)c1cccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)c1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H25F3N4O4S2.C24H22ClF4N3O3S2.C23H26F3N5O3S2.2C22H24F3N5O3S2/c26-25(27,28)17-6-8-32(21(11-17)15-2-1-3-16(10-15)24(29)33)20-7-9-36-22-12-18(4-5-19(20)22)38(34,35)13-23-30-14-31-37-23;25-18-9-14(1-4-19(18)26)21-10-15(24(27,28)29)5-7-32(21)20-6-8-35-22-11-16(2-3-17(20)22)37(33,34)12-23-30-13-31-36-23;1-14-9-19(30(2)29-14)20-10-15(23(24,25)26)5-7-31(20)18-6-8-34-21-11-16(3-4-17(18)21)36(32,33)12-22-27-13-28-35-22;1-29-7-5-17(28-29)19-10-14(22(23,24)25)4-8-30(19)18-6-9-33-20-11-15(2-3-16(18)20)35(31,32)12-21-26-13-27-34-21;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/h1-5,10,12,14,17,20-21H,6-9,11,13H2,(H2,29,33);1-4,9,11,13,15,20-21H,5-8,10,12H2;3-4,9,11,13,15,18,20H,5-8,10,12H2,1-2H3;2-3,5,7,11,13-14,18-19H,4,6,8-10,12H2,1H3;2-3,9-11,13,15,18-19H,4-8,12H2,1H3/t17-,20+,21+;15-,20+,21+;15-,18+,20+;14-,18+,19+;15-,18+,19+/m11111/s1
InChIKeyGJYGEOHIQOEQMM-XMTCCNKNSA-N
XLogP23.16
TPSA458.50 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002739.47
LogP ≤ 523.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Analyze 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide?
The IUPAC name of 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide (CID 158278753) is 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide.
What is the SMILES notation for 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide?
The canonical SMILES for 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide is Cc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n(C)n1.Cn1cc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)cn1.Cn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)n1.NC(=O)c1cccc([C@@H]2C[C@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)c1.O=S(=O)(Cc1ncns1)c1ccc2c(c1)OCC[C@@H]2N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide?
The InChIKey is GJYGEOHIQOEQMM-XMTCCNKNSA-N. The full InChI is InChI=1S/C25H25F3N4O4S2.C24H22ClF4N3O3S2.C23H26F3N5O3S2.2C22H24F3N5O3S2/c26-25(27,28)17-6-8-32(21(11-17)15-2-1-3-16(10-15)24(29)33)20-7-9-36-22-12-18(4-5-19(20)22)38(34,35)13-23-30-14-31-37-23;25-18-9-14(1-4-19(18)26)21-10-15(24(27,28)29)5-7-32(21)20-6-8-35-22-11-16(2-3-17(20)22)37(33,34)12-23-30-13-31-36-23;1-14-9-19(30(2)29-14)20-10-15(23(24,25)26)5-7-31(20)18-6-8-34-21-11-16(3-4-17(18)21)36(32,33)12-22-27-13-28-35-22;1-29-7-5-17(28-29)19-10-14(22(23,24)25)4-8-30(19)18-6-9-33-20-11-15(2-3-16(18)20)35(31,32)12-21-26-13-27-34-21;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/h1-5,10,12,14,17,20-21H,6-9,11,13H2,(H2,29,33);1-4,9,11,13,15,20-21H,5-8,10,12H2;3-4,9,11,13,15,18,20H,5-8,10,12H2,1-2H3;2-3,5,7,11,13-14,18-19H,4,6,8-10,12H2,1H3;2-3,9-11,13,15,18-19H,4-8,12H2,1H3/t17-,20+,21+;15-,20+,21+;15-,18+,20+;14-,18+,19+;15-,18+,19+/m11111/s1.
What are the key properties of 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide?
5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide has a molecular weight of 2739.47 g/mol, XLogP of 23.16, 26 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-[(2S,4R)-2-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;5-[[(4S)-4-[(2S,4R)-2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,2,4-thiadiazole;3-[(2S,4R)-1-[(4S)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-4-(trifluoromethyl)piperidin-2-yl]benzamide is sourced from PubChem (CID 158278753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).