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

C30H26F4N4O2S — CID 11592317

IUPAC3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=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)
InChIKeyLTECCXMPHSQXLK-UHFFFAOYSA-N
MW582.62 g/mol
LogP6.90
Rot. Bonds5

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 Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
PubChem CID11592317
Molecular FormulaC30H26F4N4O2S
Molecular Weight582.62 g/mol
Exact Mass582.17
IUPAC Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-propan-2-ylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=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)
InChIKeyLTECCXMPHSQXLK-UHFFFAOYSA-N
XLogP6.90
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).