ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate

C23H25F3N4O5S — CID 89468538

About ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate

ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (PubChem CID 89468538) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate.

Molecular Properties

• Compound Name: ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
• PubChem CID: 89468538
• Molecular Formula: C23H25F3N4O5S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.15
• IUPAC Name: ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
• SMILES: CCOC(=O)OCCN(C)C(=O)n1c(SCc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
• InChI: InChI=1S/C23H25F3N4O5S/c1-4-33-22(32)34-12-11-29(3)21(31)30-18-8-6-5-7-16(18)28-20(30)36-13-17-15(2)19(9-10-27-17)35-14-23(24,25)26/h5-10H,4,11-14H2,1-3H3
• InChIKey: DWWDLDDSZWTIIQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?

The IUPAC name of ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate (CID 89468538) is ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate.

What is the SMILES notation for ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?

The canonical SMILES for ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate is CCOC(=O)OCCN(C)C(=O)n1c(SCc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.

What is the InChIKey of ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?

The InChIKey is DWWDLDDSZWTIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-4-33-22(32)34-12-11-29(3)21(31)30-18-8-6-5-7-16(18)28-20(30)36-13-17-15(2)19(9-10-27-17)35-14-23(24,25)26/h5-10H,4,11-14H2,1-3H3.

What are the key properties of ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate?

ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate has a molecular weight of 526.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate is sourced from PubChem (CID 89468538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).