[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide

C26H27F2N8O+ — CID 178013343

IUPAC[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide
SMILESCC1=C(c2cc(O[C@H](C)c3ccccn3)c3c(c2)ncn3C(F)F)N=N/[N+]1=C/C1CCC(NC#N)CC1
InChIInChI=1S/C26H27F2N8O/c1-16-24(33-34-36(16)13-18-6-8-20(9-7-18)31-14-29)19-11-22-25(35(15-32-22)26(27)28)23(12-19)37-17(2)21-5-3-4-10-30-21/h3-5,10-13,15,17-18,20,26,31H,6-9H2,1-2H3/q+1/b36-13+/t17-,18?,20?/m1/s1
InChIKeyFEECFXFQMVUIOT-SOTBGQAOSA-N
MW505.55 g/mol
LogP5.75
Rot. Bonds7

About [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide

[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide (PubChem CID 178013343) has the molecular formula C26H27F2N8O+ and a molecular weight of 505.55 g/mol. Its IUPAC name is [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide.

Molecular Properties

Compound Name[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide
PubChem CID178013343
Molecular FormulaC26H27F2N8O+
Molecular Weight505.55 g/mol
Exact Mass505.23
IUPAC Name[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide
SMILESCC1=C(c2cc(O[C@H](C)c3ccccn3)c3c(c2)ncn3C(F)F)N=N/[N+]1=C/C1CCC(NC#N)CC1
InChIInChI=1S/C26H27F2N8O/c1-16-24(33-34-36(16)13-18-6-8-20(9-7-18)31-14-29)19-11-22-25(35(15-32-22)26(27)28)23(12-19)37-17(2)21-5-3-4-10-30-21/h3-5,10-13,15,17-18,20,26,31H,6-9H2,1-2H3/q+1/b36-13+/t17-,18?,20?/m1/s1
InChIKeyFEECFXFQMVUIOT-SOTBGQAOSA-N
XLogP5.75
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile
CID 178013490
1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 178013677
1-[4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 178013575
1-[(2S,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 178013666
5-bromo-1-methyl-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole
CID 178013675
6-[(1E)-5-methyl-1-[[1-(oxetan-3-yl)azepan-4-yl]methylidene]triazol-1-ium-4-yl]-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267427
6-[1-(1-cyanopiperidin-4-yl)-5-methyltriazol-4-yl]-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921413
2-[5-bromo-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-1-yl]-2-methylpropanoic acid
CID 178013353
6-bromo-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920773
4-methoxy-3-(1-pyridin-2-ylethoxy)benzonitrile
CID 117053031
tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164921453
[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]boronic acid
CID 171818813

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide?
The IUPAC name of [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide (CID 178013343) is [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide.
What is the SMILES notation for [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide?
The canonical SMILES for [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide is CC1=C(c2cc(O[C@H](C)c3ccccn3)c3c(c2)ncn3C(F)F)N=N/[N+]1=C/C1CCC(NC#N)CC1.
What is the InChIKey of [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide?
The InChIKey is FEECFXFQMVUIOT-SOTBGQAOSA-N. The full InChI is InChI=1S/C26H27F2N8O/c1-16-24(33-34-36(16)13-18-6-8-20(9-7-18)31-14-29)19-11-22-25(35(15-32-22)26(27)28)23(12-19)37-17(2)21-5-3-4-10-30-21/h3-5,10-13,15,17-18,20,26,31H,6-9H2,1-2H3/q+1/b36-13+/t17-,18?,20?/m1/s1.
What are the key properties of [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide?
[4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide has a molecular weight of 505.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-ium-1-ylidene]methyl]cyclohexyl]cyanamide is sourced from PubChem (CID 178013343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).