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

C31H26F4N4 — CID 11570040

IUPAC3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C31H26F4N4/c32-26-16-28-27(15-25(26)31(33,34)35)37-30(38-28)29(23-10-12-39(13-11-23)18-19-4-5-19)22-8-6-21(7-9-22)24-3-1-2-20(14-24)17-36/h1-3,6-9,14-16,19H,4-5,10-13,18H2,(H,37,38)
InChIKeyXLTZDJYVHJBZGB-UHFFFAOYSA-N
MW530.57 g/mol
LogP7.57
Rot. Bonds5

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

3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile (PubChem CID 11570040) has the molecular formula C31H26F4N4 and a molecular weight of 530.57 g/mol. Its IUPAC name is 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile
PubChem CID11570040
Molecular FormulaC31H26F4N4
Molecular Weight530.57 g/mol
Exact Mass530.21
IUPAC Name3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C31H26F4N4/c32-26-16-28-27(15-25(26)31(33,34)35)37-30(38-28)29(23-10-12-39(13-11-23)18-19-4-5-19)22-8-6-21(7-9-22)24-3-1-2-20(14-24)17-36/h1-3,6-9,14-16,19H,4-5,10-13,18H2,(H,37,38)
InChIKeyXLTZDJYVHJBZGB-UHFFFAOYSA-N
XLogP7.57
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile (CID 11570040) is 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)c1.
What is the InChIKey of 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile?
The InChIKey is XLTZDJYVHJBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N4/c32-26-16-28-27(15-25(26)31(33,34)35)37-30(38-28)29(23-10-12-39(13-11-23)18-19-4-5-19)22-8-6-21(7-9-22)24-3-1-2-20(14-24)17-36/h1-3,6-9,14-16,19H,4-5,10-13,18H2,(H,37,38).
What are the key properties of 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile?
3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile has a molecular weight of 530.57 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(cyclopropylmethyl)piperidin-4-ylidene]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11570040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).