2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

C20H19F3N6O2 — CID 171473594

IUPAC2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O2/c21-20(22,23)31-16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2
InChIKeyJVLKWYBEQOCECQ-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.19
Rot. Bonds2

About 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171473594) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID171473594
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O2/c21-20(22,23)31-16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2
InChIKeyJVLKWYBEQOCECQ-UHFFFAOYSA-N
XLogP3.19
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(imidazole-1-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 171473619
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
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 69271185
1-[4-[cyano-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carbonyl]piperidine-4-sulfonamide
CID 171473603
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 86265118
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631
4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carbonitrile
CID 139466397
prop-1-en-2-yl 4-[(4-bromophenyl)-cyanomethylidene]piperidine-1-carboxylate
CID 89359531
2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473596

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 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) is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is JVLKWYBEQOCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c21-20(22,23)31-16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2.
What are the key properties of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile?
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 432.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171473594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).