3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile

C29H22F3N7O — CID 118127712

About 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile

3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile (PubChem CID 118127712) has the molecular formula C29H22F3N7O and a molecular weight of 541.54 g/mol. Its IUPAC name is 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
• PubChem CID: 118127712
• Molecular Formula: C29H22F3N7O
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.18
• IUPAC Name: 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile
• SMILES: CC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(-c2cccc(C#N)c2)ccc1-n1nccn1
• InChI: InChI=1S/C29H22F3N7O/c1-28(27-36-23-8-7-21(29(30,31)32)16-24(23)37-27)10-3-13-38(28)26(40)22-15-20(19-5-2-4-18(14-19)17-33)6-9-25(22)39-34-11-12-35-39/h2,4-9,11-12,14-16H,3,10,13H2,1H3,(H,36,37)
• InChIKey: NIPSJYKLXTWOPT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile?

The IUPAC name of 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile (CID 118127712) is 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile is CC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(-c2cccc(C#N)c2)ccc1-n1nccn1.

What is the InChIKey of 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile?

The InChIKey is NIPSJYKLXTWOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O/c1-28(27-36-23-8-7-21(29(30,31)32)16-24(23)37-27)10-3-13-38(28)26(40)22-15-20(19-5-2-4-18(14-19)17-33)6-9-25(22)39-34-11-12-35-39/h2,4-9,11-12,14-16H,3,10,13H2,1H3,(H,36,37).

What are the key properties of 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile?

3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile has a molecular weight of 541.54 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-(triazol-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 118127712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).