3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate

C23H25F3N4O5S — CID 163784308

About 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate

3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate (PubChem CID 163784308) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate.

Molecular Properties

• Compound Name: 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate
• PubChem CID: 163784308
• Molecular Formula: C23H25F3N4O5S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate
• SMILES: CC(=O)OCCCN(C)C(=O)n1c([S@@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
• InChI: InChI=1S/C23H25F3N4O5S/c1-15-18(27-10-9-20(15)35-14-23(24,25)26)13-36(33)21-28-17-7-4-5-8-19(17)30(21)22(32)29(3)11-6-12-34-16(2)31/h4-5,7-10H,6,11-14H2,1-3H3/t36-/m0/s1
• InChIKey: MRFLJOLIKAADDA-BHVANESWSA-N
• XLogP: 3.84
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate?

The IUPAC name of 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate (CID 163784308) is 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate.

What is the SMILES notation for 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate?

The canonical SMILES for 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate is CC(=O)OCCCN(C)C(=O)n1c([S@@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.

What is the InChIKey of 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate?

The InChIKey is MRFLJOLIKAADDA-BHVANESWSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-15-18(27-10-9-20(15)35-14-23(24,25)26)13-36(33)21-28-17-7-4-5-8-19(17)30(21)22(32)29(3)11-6-12-34-16(2)31/h4-5,7-10H,6,11-14H2,1-3H3/t36-/m0/s1.

What are the key properties of 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate?

3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate has a molecular weight of 526.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]propyl acetate is sourced from PubChem (CID 163784308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).