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

C25H29F3N4O5S — CID 89468563

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

ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate (PubChem CID 89468563) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate
• PubChem CID: 89468563
• Molecular Formula: C25H29F3N4O5S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.18
• IUPAC Name: ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate
• SMILES: CCOC(=O)OCCN(C(=O)n1c(SCc2nccc(OCC(F)(F)F)c2C)nc2ccccc21)C(C)C
• InChI: InChI=1S/C25H29F3N4O5S/c1-5-35-24(34)36-13-12-31(16(2)3)23(33)32-20-9-7-6-8-18(20)30-22(32)38-14-19-17(4)21(10-11-29-19)37-15-25(26,27)28/h6-11,16H,5,12-15H2,1-4H3
• InChIKey: VYSPZDJXQVLHHQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 95.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate (CID 89468563) is ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate.

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

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

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

The InChIKey is VYSPZDJXQVLHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-5-35-24(34)36-13-12-31(16(2)3)23(33)32-20-9-7-6-8-18(20)30-22(32)38-14-19-17(4)21(10-11-29-19)37-15-25(26,27)28/h6-11,16H,5,12-15H2,1-4H3.

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

ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate has a molecular weight of 554.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate is sourced from PubChem (CID 89468563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).