1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid

C34H27F6N3O4S — CID 123763504

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid (PubChem CID 123763504) has the molecular formula C34H27F6N3O4S and a molecular weight of 687.66 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid
• PubChem CID: 123763504
• Molecular Formula: C34H27F6N3O4S
• Molecular Weight: 687.66 g/mol
• Exact Mass: 687.16
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C27H19F6N3O.C7H8O3S/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11-12,14-15H,10,13H2,1H3;2-5H,1H3,(H,8,9,10)
• InChIKey: LJKSJQRFENCYMC-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 110.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.66
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid (CID 123763504) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid is Cc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid?

The InChIKey is LJKSJQRFENCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O.C7H8O3S/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33;1-6-2-4-7(5-3-6)11(8,9)10/h2-9,11-12,14-15H,10,13H2,1H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid?

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid has a molecular weight of 687.66 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;4-methylbenzenesulfonic acid is sourced from PubChem (CID 123763504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).