1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C21H25F3N6O2S — CID 163813815

About 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 163813815) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• PubChem CID: 163813815
• Molecular Formula: C21H25F3N6O2S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• SMILES: CC(C)CCN=[N+]=[N-].Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C16H14F3N3O2S.C5H11N3/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-5(2)3-4-7-8-6/h2-7H,8-9H2,1H3,(H,21,22);5H,3-4H2,1-2H3/t25-;/m1./s1
• InChIKey: NPOUSLIJZOTBLE-VQIWEWKSSA-N
• XLogP: 5.86
• TPSA: 116.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The IUPAC name of 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 163813815) is 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The canonical SMILES for 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is CC(C)CCN=[N+]=[N-].Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1.

What is the InChIKey of 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The InChIKey is NPOUSLIJZOTBLE-VQIWEWKSSA-N. The full InChI is InChI=1S/C16H14F3N3O2S.C5H11N3/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-5(2)3-4-7-8-6/h2-7H,8-9H2,1H3,(H,21,22);5H,3-4H2,1-2H3/t25-;/m1./s1.

What are the key properties of 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 482.53 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-3-methylbutane;2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 163813815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).