5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide

C18H17F3IN3 — CID 12012419

IUPAC5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
SMILESCCCN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-]
InChIInChI=1S/C18H17F3N3.HI/c1-2-8-23-9-10-24-16(13-6-4-3-5-7-13)11-15(18(19,20)21)14(12-22)17(23)24;/h3-7,11H,2,8-10H2,1H3;1H/q+1;/p-1
InChIKeyFUHYGZUQEOSFGD-UHFFFAOYSA-M
MW459.25 g/mol
LogP0.77
Rot. Bonds3

About 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide

5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide (PubChem CID 12012419) has the molecular formula C18H17F3IN3 and a molecular weight of 459.25 g/mol. Its IUPAC name is 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide.

Molecular Properties

Compound Name5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
PubChem CID12012419
Molecular FormulaC18H17F3IN3
Molecular Weight459.25 g/mol
Exact Mass459.04
IUPAC Name5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide
SMILESCCCN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-]
InChIInChI=1S/C18H17F3N3.HI/c1-2-8-23-9-10-24-16(13-6-4-3-5-7-13)11-15(18(19,20)21)14(12-22)17(23)24;/h3-7,11H,2,8-10H2,1H3;1H/q+1;/p-1
InChIKeyFUHYGZUQEOSFGD-UHFFFAOYSA-M
XLogP0.77
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-4,6-dimethyl-nicotinonitrile
CID 947920
(2-Methyl-8-phenethyl-imidazo[1,2-a]pyridin-3-yl)-acetonitrile
CID 20459002
(4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-hexahydro-2,4a,5-triaza-fluorene
CID 44409097
(9R,13R)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 44409124
3-(4-Fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carbonitrile
CID 44419821
4-[1-(2,2-Dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile
CID 89497792
2-[1-(2,2-Dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile
CID 89735130
3-[1-(2,2-Dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]benzonitrile
CID 89735530
2-(Methylamino)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1477168
2-(Dimethylamino)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1477169
6-(4-Chlorophenyl)-2-(diethylamino)-4-(trifluoromethyl)nicotinonitrile
CID 3814430
2-(Diethylamino)-4,6-diphenylpyridine-3-carbonitrile
CID 44522390

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The IUPAC name of 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide (CID 12012419) is 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide.
What is the SMILES notation for 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The canonical SMILES for 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide is CCCN1CC[n+]2c(-c3ccccc3)cc(C(F)(F)F)c(C#N)c21.[I-].
What is the InChIKey of 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
The InChIKey is FUHYGZUQEOSFGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F3N3.HI/c1-2-8-23-9-10-24-16(13-6-4-3-5-7-13)11-15(18(19,20)21)14(12-22)17(23)24;/h3-7,11H,2,8-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide?
5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide has a molecular weight of 459.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-propyl-7-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-8-carbonitrile iodide is sourced from PubChem (CID 12012419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).