2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid

C26H24F5N3O5 — CID 130293607

About 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid

2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 130293607) has the molecular formula C26H24F5N3O5 and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid
• PubChem CID: 130293607
• Molecular Formula: C26H24F5N3O5
• Molecular Weight: 553.48 g/mol
• Exact Mass: 553.16
• IUPAC Name: 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)CC1
• InChI: InChI=1S/C26H24F5N3O5/c27-25(28,29)24-33-18-11-16(23(37)32-12-15-6-4-14(5-7-15)10-21(35)36)8-9-19(18)34(24)13-17-2-1-3-20-22(17)39-26(30,31)38-20/h1-3,8-9,11,14-15H,4-7,10,12-13H2,(H,32,37)(H,35,36)
• InChIKey: HPTSEFAIZVTYQQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid (CID 130293607) is 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)CC1.

What is the InChIKey of 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The InChIKey is HPTSEFAIZVTYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O5/c27-25(28,29)24-33-18-11-16(23(37)32-12-15-6-4-14(5-7-15)10-21(35)36)8-9-19(18)34(24)13-17-2-1-3-20-22(17)39-26(30,31)38-20/h1-3,8-9,11,14-15H,4-7,10,12-13H2,(H,32,37)(H,35,36).

What are the key properties of 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid?

2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 553.48 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 130293607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).