tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole

C119H119F19N18O17S10 — CID 158062826

About tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole

tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole (PubChem CID 158062826) has the molecular formula C119H119F19N18O17S10 and a molecular weight of 2755.00 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole
• PubChem CID: 158062826
• Molecular Formula: C119H119F19N18O17S10
• Molecular Weight: 2755.00 g/mol
• Exact Mass: 2752.59
• IUPAC Name: tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole
• SMILES: CC(C)(C)OC(=O)N1CCN([C@@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1)CCO2.O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2
• InChI: InChI=1S/C27H31FN4O5S2.2C24H22F5N3O3S2.2C22H22F4N4O3S2/c1-27(2,3)37-26(33)31-11-12-32(23(15-31)18-4-6-19(28)7-5-18)22-10-13-36-24-14-20(8-9-21(22)24)39(34,35)16-25-29-17-30-38-25;2*25-16-3-1-14(2-4-16)20-11-15(24(27,28)29)5-8-32(20)19-6-9-35-21-13-22(18(26)12-17(19)21)37(33,34)31-23-30-7-10-36-23;2*23-15-10-14-17(30-6-2-13(22(24,25)26)9-18(30)16-1-4-28-29-16)3-7-33-19(14)11-20(15)35(31,32)12-21-27-5-8-34-21/h4-9,14,17,22-23H,10-13,15-16H2,1-3H3;2*1-4,7,10,12-13,15,19-20H,5-6,8-9,11H2,(H,30,31);2*1,4-5,8,10-11,13,17-18H,2-3,6-7,9,12H2,(H,28,29)/t22-,23+;2*15-,19-,20+;13-,17+,18+;13-,17-,18+/m11000/s1
• InChIKey: FKVYUNHDTUUSRR-SDSSIXGESA-N
• XLogP: 26.53
• TPSA: 421.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2755.00
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole?

The IUPAC name of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole (CID 158062826) is tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole.

What is the SMILES notation for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole?

The canonical SMILES for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole is CC(C)(C)OC(=O)N1CCN([C@@H]2CCOc3cc(S(=O)(=O)Cc4ncns4)ccc32)[C@H](c2ccc(F)cc2)C1.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1)CCO2.O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccc(F)cc1)CCO2.O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccc(F)cc1)CCO2.

What is the InChIKey of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole?

The InChIKey is FKVYUNHDTUUSRR-SDSSIXGESA-N. The full InChI is InChI=1S/C27H31FN4O5S2.2C24H22F5N3O3S2.2C22H22F4N4O3S2/c1-27(2,3)37-26(33)31-11-12-32(23(15-31)18-4-6-19(28)7-5-18)22-10-13-36-24-14-20(8-9-21(22)24)39(34,35)16-25-29-17-30-38-25;2*25-16-3-1-14(2-4-16)20-11-15(24(27,28)29)5-8-32(20)19-6-9-35-21-13-22(18(26)12-17(19)21)37(33,34)31-23-30-7-10-36-23;2*23-15-10-14-17(30-6-2-13(22(24,25)26)9-18(30)16-1-4-28-29-16)3-7-33-19(14)11-20(15)35(31,32)12-21-27-5-8-34-21/h4-9,14,17,22-23H,10-13,15-16H2,1-3H3;2*1-4,7,10,12-13,15,19-20H,5-6,8-9,11H2,(H,30,31);2*1,4-5,8,10-11,13,17-18H,2-3,6-7,9,12H2,(H,28,29)/t22-,23+;2*15-,19-,20+;13-,17+,18+;13-,17-,18+/m11000/s1.

What are the key properties of tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole?

tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole has a molecular weight of 2755.00 g/mol, XLogP of 26.53, 25 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(4-fluorophenyl)-4-[(4R)-7-(1,2,4-thiadiazol-5-ylmethylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;(4R)-6-fluoro-4-[(2S,4R)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;2-[[(4S)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole;2-[[(4R)-6-fluoro-4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 158062826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).