cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C27H26BrF3N4O4 — CID 90411223

About cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411223) has the molecular formula C27H26BrF3N4O4 and a molecular weight of 607.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90411223
• Molecular Formula: C27H26BrF3N4O4
• Molecular Weight: 607.43 g/mol
• Exact Mass: 606.11
• IUPAC Name: cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cn1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4Br)c3c2)n1
• InChI: InChI=1S/C27H26BrF3N4O4/c1-34-11-10-17(33-34)15-38-18-8-9-23-24(13-18)35(25(32-23)20-4-2-3-5-21(20)26(36)37)14-16-6-7-19(12-22(16)28)39-27(29,30)31/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37)/t20-,21+/m0/s1
• InChIKey: PLJRQFZWGMJFQU-LEWJYISDSA-N
• XLogP: 6.42
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.43
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411223) is cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(OC(F)(F)F)cc4Br)c3c2)n1.

What is the InChIKey of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is PLJRQFZWGMJFQU-LEWJYISDSA-N. The full InChI is InChI=1S/C27H26BrF3N4O4/c1-34-11-10-17(33-34)15-38-18-8-9-23-24(13-18)35(25(32-23)20-4-2-3-5-21(20)26(36)37)14-16-6-7-19(12-22(16)28)39-27(29,30)31/h6-13,20-21H,2-5,14-15H2,1H3,(H,36,37)/t20-,21+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 607.43 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[1-[[2-bromo-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).