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

C26H31F4N5O3 — CID 169080889

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

[2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 169080889) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 169080889
• Molecular Formula: C26H31F4N5O3
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.24
• IUPAC Name: [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
• SMILES: CN(C)C(=O)NCc1c(F)ccc2[nH]c(NC(C)(COC(=O)C(C)(C)C)c3cccc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C26H31F4N5O3/c1-24(2,3)21(36)38-14-25(4,15-8-7-9-16(12-15)26(28,29)30)34-22-32-19-11-10-18(27)17(20(19)33-22)13-31-23(37)35(5)6/h7-12H,13-14H2,1-6H3,(H,31,37)(H2,32,33,34)
• InChIKey: QHNSRLGWPYYBLK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 169080889) is [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is CN(C)C(=O)NCc1c(F)ccc2[nH]c(NC(C)(COC(=O)C(C)(C)C)c3cccc(C(F)(F)F)c3)nc12.

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

The InChIKey is QHNSRLGWPYYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-24(2,3)21(36)38-14-25(4,15-8-7-9-16(12-15)26(28,29)30)34-22-32-19-11-10-18(27)17(20(19)33-22)13-31-23(37)35(5)6/h7-12H,13-14H2,1-6H3,(H,31,37)(H2,32,33,34).

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

[2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 537.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 169080889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).