acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide

C16H12F3N3OPd — CID 121225893

IUPACacetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide
SMILESCC#N.O=C([N-]Cc1[c-]cccc1C(F)(F)F)c1ccccn1.[Pd+2]
InChIInChI=1S/C14H10F3N2O.C2H3N.Pd/c15-14(16,17)11-6-2-1-5-10(11)9-19-13(20)12-7-3-4-8-18-12;1-2-3;/h1-4,6-8H,9H2,(H,19,20);1H3;/q-1;;+2/p-1
InChIKeyPPEUSXBTYYDJRZ-UHFFFAOYSA-M
MW425.71 g/mol
LogP4.14
Rot. Bonds3

About acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide

acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide (PubChem CID 121225893) has the molecular formula C16H12F3N3OPd and a molecular weight of 425.71 g/mol. Its IUPAC name is acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide.

Molecular Properties

Compound Nameacetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide
PubChem CID121225893
Molecular FormulaC16H12F3N3OPd
Molecular Weight425.71 g/mol
Exact Mass425.00
IUPAC Nameacetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide
SMILESCC#N.O=C([N-]Cc1[c-]cccc1C(F)(F)F)c1ccccn1.[Pd+2]
InChIInChI=1S/C14H10F3N2O.C2H3N.Pd/c15-14(16,17)11-6-2-1-5-10(11)9-19-13(20)12-7-3-4-8-18-12;1-2-3;/h1-4,6-8H,9H2,(H,19,20);1H3;/q-1;;+2/p-1
InChIKeyPPEUSXBTYYDJRZ-UHFFFAOYSA-M
XLogP4.14
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]pyridine-2-carboxamide
CID 44560253
(1-Methylpyrrol-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2532675
2-Methyl-2,3-dihydro-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 10583150
N,N-Diethylpicolinamide
CID 410739
(3,3-Difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
CID 70789097
[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 70789103
6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 68319232
[(2S,4S)-4-fluoro-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875960
N,N-Dimethyl 2-pyridinecarboxamide
CID 12272694
N-Methyl-N-phenyl-2-pyridinecarboxamide
CID 571859
N,N-Dihexylpyridine-2-carboxamide
CID 603456
Isoindolin-2-yl(pyridin-2-yl)methanone
CID 110471200

Frequently Asked Questions

What is the IUPAC name of acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide?
The IUPAC name of acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide (CID 121225893) is acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide.
What is the SMILES notation for acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide?
The canonical SMILES for acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide is CC#N.O=C([N-]Cc1[c-]cccc1C(F)(F)F)c1ccccn1.[Pd+2].
What is the InChIKey of acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide?
The InChIKey is PPEUSXBTYYDJRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F3N2O.C2H3N.Pd/c15-14(16,17)11-6-2-1-5-10(11)9-19-13(20)12-7-3-4-8-18-12;1-2-3;/h1-4,6-8H,9H2,(H,19,20);1H3;/q-1;;+2/p-1.
What are the key properties of acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide?
acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide has a molecular weight of 425.71 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;palladium(2+);pyridine-2-carbonyl-[[2-(trifluoromethyl)benzene-6-id-1-yl]methyl]azanide is sourced from PubChem (CID 121225893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).