4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

C31H26F2N6O3 — CID 168904421

About 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 168904421) has the molecular formula C31H26F2N6O3 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 168904421
• Molecular Formula: C31H26F2N6O3
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
• SMILES: N#CCCn1cnc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6CCC(C(=O)O)CC6)nc5c4F)cc3)cc2)n1
• InChI: InChI=1S/C31H26F2N6O3/c32-24-16-25-28(37-31(36-25)42-23-12-10-22(11-13-23)30(40)41)27(33)26(24)20-6-2-18(3-7-20)19-4-8-21(9-5-19)29-35-17-39(38-29)15-1-14-34/h2-9,16-17,22-23H,1,10-13,15H2,(H,36,37)(H,40,41)
• InChIKey: WJASILQBRMUCKV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 129.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 168904421) is 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is N#CCCn1cnc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(OC6CCC(C(=O)O)CC6)nc5c4F)cc3)cc2)n1.

What is the InChIKey of 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is WJASILQBRMUCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3/c32-24-16-25-28(37-31(36-25)42-23-12-10-22(11-13-23)30(40)41)27(33)26(24)20-6-2-18(3-7-20)19-4-8-21(9-5-19)29-35-17-39(38-29)15-1-14-34/h2-9,16-17,22-23H,1,10-13,15H2,(H,36,37)(H,40,41).

What are the key properties of 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid?

4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 568.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-[4-[1-(2-cyanoethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 168904421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).