[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate

C26H27F7N2O5S — CID 87844529

About [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate (PubChem CID 87844529) has the molecular formula C26H27F7N2O5S and a molecular weight of 612.56 g/mol. Its IUPAC name is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate.

Molecular Properties

• Compound Name: [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate
• PubChem CID: 87844529
• Molecular Formula: C26H27F7N2O5S
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.15
• IUPAC Name: [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate
• SMILES: CC(=O)OCS(=O)(=O)[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
• InChI: InChI=1S/C26H27F7N2O5S/c1-15-8-20(27)4-5-22(15)23-12-21(41(38,39)14-40-16(2)36)6-7-35(23)24(37)34(3)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h4-5,8-11,21,23H,6-7,12-14H2,1-3H3/t21-,23+/m0/s1
• InChIKey: MICQUESZYRBPAU-JTHBVZDNSA-N
• XLogP: 5.86
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate?

The IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate (CID 87844529) is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate.

What is the SMILES notation for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate?

The canonical SMILES for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate is CC(=O)OCS(=O)(=O)[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.

What is the InChIKey of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate?

The InChIKey is MICQUESZYRBPAU-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H27F7N2O5S/c1-15-8-20(27)4-5-22(15)23-12-21(41(38,39)14-40-16(2)36)6-7-35(23)24(37)34(3)13-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h4-5,8-11,21,23H,6-7,12-14H2,1-3H3/t21-,23+/m0/s1.

What are the key properties of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate?

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate has a molecular weight of 612.56 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]sulfonylmethyl acetate is sourced from PubChem (CID 87844529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).