[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate

C22H23F3N4O5S — CID 91226363

About [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate

[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate (PubChem CID 91226363) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate.

Molecular Properties

• Compound Name: [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate
• PubChem CID: 91226363
• Molecular Formula: C22H23F3N4O5S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.13
• IUPAC Name: [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate
• SMILES: CCCC(=O)ON(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
• InChI: InChI=1S/C22H23F3N4O5S/c1-4-7-19(30)34-28(3)21(31)29-17-9-6-5-8-15(17)27-20(29)35(32)12-16-14(2)18(10-11-26-16)33-13-22(23,24)25/h5-6,8-11H,4,7,12-13H2,1-3H3/t35-/m1/s1
• InChIKey: JLZHFQMSDBMUCP-PGUFJCEWSA-N
• XLogP: 4.15
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate (CID 91226363) is [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate.

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

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

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

The InChIKey is JLZHFQMSDBMUCP-PGUFJCEWSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-4-7-19(30)34-28(3)21(31)29-17-9-6-5-8-15(17)27-20(29)35(32)12-16-14(2)18(10-11-26-16)33-13-22(23,24)25/h5-6,8-11H,4,7,12-13H2,1-3H3/t35-/m1/s1.

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

[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate has a molecular weight of 512.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino] butanoate is sourced from PubChem (CID 91226363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).