acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride

C88H92BBrCl2F16N8O12S4 — CID 159716448

About acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride

acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride (PubChem CID 159716448) has the molecular formula C88H92BBrCl2F16N8O12S4 and a molecular weight of 2047.61 g/mol. Its IUPAC name is acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride.

Molecular Properties

• Compound Name: acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride
• PubChem CID: 159716448
• Molecular Formula: C88H92BBrCl2F16N8O12S4
• Molecular Weight: 2047.61 g/mol
• Exact Mass: 2044.41
• IUPAC Name: acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride
• SMILES: CC(=O)Cl.CC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.Cl.O=S(=O)(Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1F)CC(F)(F)F.O=S(=O)(Cc1ccccc1)N(Cc1ccc(Br)cc1F)CC(F)(F)F.O=S(=O)(Cc1ccccc1)N(Cc1ccc(C2CCNCC2)cc1F)CC(F)(F)F.OB(O)c1ccncc1
• InChI: InChI=1S/C23H26F4N2O3S.C21H24F4N2O2S.C21H18F4N2O2S.C16H14BrF4NO2S.C5H6BNO2.C2H3ClO.ClH/c1-17(30)28-11-9-19(10-12-28)20-7-8-21(22(24)13-20)14-29(16-23(25,26)27)33(31,32)15-18-5-3-2-4-6-18;2*22-20-12-18(17-8-10-26-11-9-17)6-7-19(20)13-27(15-21(23,24)25)30(28,29)14-16-4-2-1-3-5-16;17-14-7-6-13(15(18)8-14)9-22(11-16(19,20)21)25(23,24)10-12-4-2-1-3-5-12;8-6(9)5-1-3-7-4-2-5;1-2(3)4;/h2-8,13,19H,9-12,14-16H2,1H3;1-7,12,17,26H,8-11,13-15H2;1-12H,13-15H2;1-8H,9-11H2;1-4,8-9H;1H3;1H
• InChIKey: QHHWLLZPWCRSAZ-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 265.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.61
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride?

The IUPAC name of acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride (CID 159716448) is acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride.

What is the SMILES notation for acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride?

The canonical SMILES for acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride is CC(=O)Cl.CC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.Cl.O=S(=O)(Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1F)CC(F)(F)F.O=S(=O)(Cc1ccccc1)N(Cc1ccc(Br)cc1F)CC(F)(F)F.O=S(=O)(Cc1ccccc1)N(Cc1ccc(C2CCNCC2)cc1F)CC(F)(F)F.OB(O)c1ccncc1.

What is the InChIKey of acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride?

The InChIKey is QHHWLLZPWCRSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S.C21H24F4N2O2S.C21H18F4N2O2S.C16H14BrF4NO2S.C5H6BNO2.C2H3ClO.ClH/c1-17(30)28-11-9-19(10-12-28)20-7-8-21(22(24)13-20)14-29(16-23(25,26)27)33(31,32)15-18-5-3-2-4-6-18;2*22-20-12-18(17-8-10-26-11-9-17)6-7-19(20)13-27(15-21(23,24)25)30(28,29)14-16-4-2-1-3-5-16;17-14-7-6-13(15(18)8-14)9-22(11-16(19,20)21)25(23,24)10-12-4-2-1-3-5-12;8-6(9)5-1-3-7-4-2-5;1-2(3)4;/h2-8,13,19H,9-12,14-16H2,1H3;1-7,12,17,26H,8-11,13-15H2;1-12H,13-15H2;1-8H,9-11H2;1-4,8-9H;1H3;1H.

What are the key properties of acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride?

acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride has a molecular weight of 2047.61 g/mol, XLogP of 17.85, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide;pyridin-4-ylboronic acid;hydrochloride is sourced from PubChem (CID 159716448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).