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

C23H22F4N4O3S2 — CID 159869257

About 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

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 (PubChem CID 159869257) has the molecular formula C23H22F4N4O3S2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159869257
• Molecular Formula: C23H22F4N4O3S2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.11
• IUPAC Name: 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
• SMILES: O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2
• InChI: InChI=1S/C23H22F4N4O3S2/c24-16-10-15-18(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/h1-3,6,10-11,13-14,18-19H,4-5,7-9,12H2/t14-,18-,19+/m1/s1
• InChIKey: JSPIRELJPCKGPA-ZMYBRWDISA-N
• XLogP: 4.89
• TPSA: 85.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 159869257) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=S(=O)(Cc1ncns1)c1cc2c(cc1F)[C@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccccn1)CCO2.

What is the InChIKey of 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?

The InChIKey is JSPIRELJPCKGPA-ZMYBRWDISA-N. The full InChI is InChI=1S/C23H22F4N4O3S2/c24-16-10-15-18(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/h1-3,6,10-11,13-14,18-19H,4-5,7-9,12H2/t14-,18-,19+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 542.58 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159869257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).