[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C27H30F3N5O3 — CID 170537572

About [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 170537572) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 170537572
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• SMILES: [H]/N=c1\oc(C)cn1Cc1cccc2[nH]c(NC(C)(COC(=O)C(C)(C)C)c3cccc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C27H30F3N5O3/c1-16-13-35(23(31)38-16)14-17-8-6-11-20-21(17)33-24(32-20)34-26(5,15-37-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-13,31H,14-15H2,1-5H3,(H2,32,33,34)/b31-23-
• InChIKey: WLQNWUNZFIJITQ-SXBRIOAWSA-N
• XLogP: 5.73
• TPSA: 108.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 170537572) is [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is [H]/N=c1\oc(C)cn1Cc1cccc2[nH]c(NC(C)(COC(=O)C(C)(C)C)c3cccc(C(F)(F)F)c3)nc12.

What is the InChIKey of [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

The InChIKey is WLQNWUNZFIJITQ-SXBRIOAWSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-16-13-35(23(31)38-16)14-17-8-6-11-20-21(17)33-24(32-20)34-26(5,15-37-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-13,31H,14-15H2,1-5H3,(H2,32,33,34)/b31-23-.

What are the key properties of [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?

[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 529.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170537572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).