3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

C24H22F3N5O3 — CID 118859184

About 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (PubChem CID 118859184) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.

Molecular Properties

• Compound Name: 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
• PubChem CID: 118859184
• Molecular Formula: C24H22F3N5O3
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.17
• IUPAC Name: 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
• SMILES: Cn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cn3)cc2)nc2ccc(NC3COC3)cc21
• InChI: InChI=1S/C24H22F3N5O3/c1-32-21-10-16(30-17-13-33-14-17)4-8-20(21)31-23(32)29-11-15-2-5-18(6-3-15)34-22-9-7-19(12-28-22)35-24(25,26)27/h2-10,12,17,30H,11,13-14H2,1H3,(H,29,31)
• InChIKey: QIMQMPJIUBMLAW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 82.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?

The IUPAC name of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (CID 118859184) is 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.

What is the SMILES notation for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?

The canonical SMILES for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cn3)cc2)nc2ccc(NC3COC3)cc21.

What is the InChIKey of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?

The InChIKey is QIMQMPJIUBMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-32-21-10-16(30-17-13-33-14-17)4-8-20(21)31-23(32)29-11-15-2-5-18(6-3-15)34-22-9-7-19(12-28-22)35-24(25,26)27/h2-10,12,17,30H,11,13-14H2,1H3,(H,29,31).

What are the key properties of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?

3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine has a molecular weight of 485.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is sourced from PubChem (CID 118859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).