2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

C18H15F3N4O2 — CID 171473619

IUPAC2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)27-15-3-1-13(2-4-15)16(11-22)14-5-8-24(9-6-14)17(26)25-10-7-23-12-25/h1-4,7,10,12H,5-6,8-9H2
InChIKeyORHQZNFYSXXUBG-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.82
Rot. Bonds2

About 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171473619) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID171473619
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)27-15-3-1-13(2-4-15)16(11-22)14-5-8-24(9-6-14)17(26)25-10-7-23-12-25/h1-4,7,10,12H,5-6,8-9H2
InChIKeyORHQZNFYSXXUBG-UHFFFAOYSA-N
XLogP3.82
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 171473594
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 86580701
1-[4-[cyano-(4-fluorophenyl)methylidene]piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 166108409
ethene;1-(imidazole-1-carbonyl)piperidin-4-one
CID 67569256
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 95340983
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
prop-1-en-2-yl 4-[(4-bromophenyl)-cyanomethylidene]piperidine-1-carboxylate
CID 89359531
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
imidazol-1-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4784723
2-(3-chlorophenyl)-2-[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108290
pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 68682751
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631

Frequently Asked Questions

What is the IUPAC name of 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (CID 171473619) is 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is N#CC(=C1CCN(C(=O)n2ccnc2)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is ORHQZNFYSXXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c19-18(20,21)27-15-3-1-13(2-4-15)16(11-22)14-5-8-24(9-6-14)17(26)25-10-7-23-12-25/h1-4,7,10,12H,5-6,8-9H2.
What are the key properties of 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 376.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171473619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).