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

C28H29F3N4O5 — CID 90410720

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

2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410720) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90410720
• Molecular Formula: C28H29F3N4O5
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(OC(F)(F)F)ccc1Cn1c(C2CCCCC2C(=O)O)nc2ccc(OCc3ccn(C)n3)cc21
• InChI: InChI=1S/C28H29F3N4O5/c1-34-12-11-18(33-34)16-39-19-9-10-23-24(13-19)35(26(32-23)21-5-3-4-6-22(21)27(36)37)15-17-7-8-20(14-25(17)38-2)40-28(29,30)31/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,36,37)
• InChIKey: ISRTVOQDOSGKFC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 100.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410720) is 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is COc1cc(OC(F)(F)F)ccc1Cn1c(C2CCCCC2C(=O)O)nc2ccc(OCc3ccn(C)n3)cc21.

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

The InChIKey is ISRTVOQDOSGKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-34-12-11-18(33-34)16-39-19-9-10-23-24(13-19)35(26(32-23)21-5-3-4-6-22(21)27(36)37)15-17-7-8-20(14-25(17)38-2)40-28(29,30)31/h7-14,21-22H,3-6,15-16H2,1-2H3,(H,36,37).

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

2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 558.56 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).