3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile

C27H20F4N4 — CID 11698592

IUPAC3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C27H20F4N4/c28-22-14-24-23(13-21(22)27(29,30)31)34-26(35-24)25(19-8-10-33-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-32/h1-7,12-14,33H,8-11H2,(H,34,35)
InChIKeyQZSGUXROLZTHQT-UHFFFAOYSA-N
MW476.48 g/mol
LogP6.44
Rot. Bonds3

About 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile

3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile (PubChem CID 11698592) has the molecular formula C27H20F4N4 and a molecular weight of 476.48 g/mol. Its IUPAC name is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile
PubChem CID11698592
Molecular FormulaC27H20F4N4
Molecular Weight476.48 g/mol
Exact Mass476.16
IUPAC Name3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C27H20F4N4/c28-22-14-24-23(13-21(22)27(29,30)31)34-26(35-24)25(19-8-10-33-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-32/h1-7,12-14,33H,8-11H2,(H,34,35)
InChIKeyQZSGUXROLZTHQT-UHFFFAOYSA-N
XLogP6.44
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile (CID 11698592) is 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1.
What is the InChIKey of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The InChIKey is QZSGUXROLZTHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4/c28-22-14-24-23(13-21(22)27(29,30)31)34-26(35-24)25(19-8-10-33-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-32/h1-7,12-14,33H,8-11H2,(H,34,35).
What are the key properties of 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile has a molecular weight of 476.48 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-piperidin-4-ylidenemethyl]phenyl]benzonitrile is sourced from PubChem (CID 11698592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).