1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one

C26H28F3N3O4S2 — CID 68790626

About 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one (PubChem CID 68790626) has the molecular formula C26H28F3N3O4S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 68790626
• Molecular Formula: C26H28F3N3O4S2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.15
• IUPAC Name: 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2n1S(=O)(=O)C1C(=O)C2(C)CCC1C2(C)C
• InChI: InChI=1S/C26H28F3N3O4S2/c1-15-18(30-12-10-20(15)36-14-26(27,28)29)13-37-23-31-17-7-5-6-8-19(17)32(23)38(34,35)21-16-9-11-25(4,22(21)33)24(16,2)3/h5-8,10,12,16,21H,9,11,13-14H2,1-4H3
• InChIKey: QDXDCOFFXMHCCP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 91.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one (CID 68790626) is 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one is Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2n1S(=O)(=O)C1C(=O)C2(C)CCC1C2(C)C.

What is the InChIKey of 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one?

The InChIKey is QDXDCOFFXMHCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S2/c1-15-18(30-12-10-20(15)36-14-26(27,28)29)13-37-23-31-17-7-5-6-8-19(17)32(23)38(34,35)21-16-9-11-25(4,22(21)33)24(16,2)3/h5-8,10,12,16,21H,9,11,13-14H2,1-4H3.

What are the key properties of 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one?

1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one has a molecular weight of 567.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-3-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazol-1-yl]sulfonylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 68790626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).