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

C28H22F4N4O2S — CID 11656916

IUPAC3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C28H22F4N4O2S/c1-39(37,38)36-11-9-20(10-12-36)26(19-7-5-18(6-8-19)21-4-2-3-17(13-21)16-33)27-34-24-14-22(28(30,31)32)23(29)15-25(24)35-27/h2-8,13-15H,9-12H2,1H3,(H,34,35)
InChIKeyUSSYDUMONYMLCI-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.12
Rot. Bonds4

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

3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile (PubChem CID 11656916) has the molecular formula C28H22F4N4O2S and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
PubChem CID11656916
Molecular FormulaC28H22F4N4O2S
Molecular Weight554.57 g/mol
Exact Mass554.14
IUPAC Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile
SMILESCS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1
InChIInChI=1S/C28H22F4N4O2S/c1-39(37,38)36-11-9-20(10-12-36)26(19-7-5-18(6-8-19)21-4-2-3-17(13-21)16-33)27-34-24-14-22(28(30,31)32)23(29)15-25(24)35-27/h2-8,13-15H,9-12H2,1H3,(H,34,35)
InChIKeyUSSYDUMONYMLCI-UHFFFAOYSA-N
XLogP6.12
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.12
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-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile (CID 11656916) is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile is CS(=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-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?
The InChIKey is USSYDUMONYMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2S/c1-39(37,38)36-11-9-20(10-12-36)26(19-7-5-18(6-8-19)21-4-2-3-17(13-21)16-33)27-34-24-14-22(28(30,31)32)23(29)15-25(24)35-27/h2-8,13-15H,9-12H2,1H3,(H,34,35).
What are the key properties of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile?
3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-(1-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile has a molecular weight of 554.57 g/mol, XLogP of 6.12, 4 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-methylsulfonylpiperidin-4-ylidene)methyl]phenyl]benzonitrile is sourced from PubChem (CID 11656916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).