3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile

C30H26F4N4O2S — CID 11592317

About 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile

3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile (PubChem CID 11592317) has the molecular formula C30H26F4N4O2S and a molecular weight of 582.62 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
• PubChem CID: 11592317
• Molecular Formula: C30H26F4N4O2S
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.17
• IUPAC Name: 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
• SMILES: CC(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
• InChI: InChI=1S/C30H26F4N4O2S/c1-18(2)41(39,40)38-12-10-22(11-13-38)28(21-8-6-20(7-9-21)23-5-3-4-19(14-23)17-35)29-36-26-15-24(30(32,33)34)25(31)16-27(26)37-29/h3-9,14-16,18H,10-13H2,1-2H3,(H,36,37)
• InChIKey: LTECCXMPHSQXLK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 89.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile (CID 11592317) is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile is CC(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1.

What is the InChIKey of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?

The InChIKey is LTECCXMPHSQXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O2S/c1-18(2)41(39,40)38-12-10-22(11-13-38)28(21-8-6-20(7-9-21)23-5-3-4-19(14-23)17-35)29-36-26-15-24(30(32,33)34)25(31)16-27(26)37-29/h3-9,14-16,18H,10-13H2,1-2H3,(H,36,37).

What are the key properties of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?

3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile has a molecular weight of 582.62 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile is sourced from PubChem (CID 11592317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).