dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine

C34H37F12K2N9O8S — CID 158315627

IUPACdipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
SMILESCC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)[nH]n3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H14F6N4O.C12H15F3N2O3S.C4H3F3N2O.C2H3N.CH2O3.2K.H/c16-14(17,18)9-1-2-12(22-8-9)25-5-3-10(4-6-25)26-13-7-11(23-24-13)15(19,20)21;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;5-4(6,7)2-1-3(10)9-8-2;1-2-3;2-1-4-3;;;/h1-2,7-8,10H,3-6H2,(H,23,24);2-3,8,10H,4-7H2,1H3;1H2,(H,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyACLWVENVICCMET-UHFFFAOYSA-M
MW1037.96 g/mol
LogP-0.55
Rot. Bonds7

About dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine

dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine (PubChem CID 158315627) has the molecular formula C34H37F12K2N9O8S and a molecular weight of 1037.96 g/mol. Its IUPAC name is dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine.

Molecular Properties

Compound Namedipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
PubChem CID158315627
Molecular FormulaC34H37F12K2N9O8S
Molecular Weight1037.96 g/mol
Exact Mass1037.16
IUPAC Namedipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
SMILESCC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)[nH]n3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C15H14F6N4O.C12H15F3N2O3S.C4H3F3N2O.C2H3N.CH2O3.2K.H/c16-14(17,18)9-1-2-12(22-8-9)25-5-3-10(4-6-25)26-13-7-11(23-24-13)15(19,20)21;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;5-4(6,7)2-1-3(10)9-8-2;1-2-3;2-1-4-3;;;/h1-2,7-8,10H,3-6H2,(H,23,24);2-3,8,10H,4-7H2,1H3;1H2,(H,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyACLWVENVICCMET-UHFFFAOYSA-M
XLogP-0.55
TPSA228.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.96
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine with MolForge

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Related Compounds

dipotassium;acetonitrile;2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 157843912
2-butyl-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;methane;1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ol
CID 158083018
dipotassium;acetonitrile;3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;2-[(3R,4R)-4-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;[(3R,4S)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;oxido formate
CID 158131132
ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
CID 158332101
3-(3,5-difluorophenyl)-1,4-dihydropyrazol-5-one;(1S,5R)-3-[[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]oxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;methane;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 159884159
dipotassium;acetonitrile;2-(3-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one;2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine;hydride;oxido formate;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate
CID 161196062
butanoyl chloride;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine;1-[3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazol-1-yl]butan-1-one
CID 161904868
dipotassium;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;(1S,5R)-8-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane;[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octan-8-yl] trifluoromethanesulfonate
CID 162264702

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?
The IUPAC name of dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine (CID 158315627) is dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine.
What is the SMILES notation for dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?
The canonical SMILES for dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine is CC#N.CS(=O)(=O)OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)[nH]n3)CC2)nc1.O=C1CC(C(F)(F)F)=NN1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?
The InChIKey is ACLWVENVICCMET-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F6N4O.C12H15F3N2O3S.C4H3F3N2O.C2H3N.CH2O3.2K.H/c16-14(17,18)9-1-2-12(22-8-9)25-5-3-10(4-6-25)26-13-7-11(23-24-13)15(19,20)21;1-21(18,19)20-10-4-6-17(7-5-10)11-3-2-9(8-16-11)12(13,14)15;5-4(6,7)2-1-3(10)9-8-2;1-2-3;2-1-4-3;;;/h1-2,7-8,10H,3-6H2,(H,23,24);2-3,8,10H,4-7H2,1H3;1H2,(H,9,10);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?
dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine has a molecular weight of 1037.96 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;hydride;oxido formate;3-(trifluoromethyl)-1,4-dihydropyrazol-5-one;[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] methanesulfonate;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine is sourced from PubChem (CID 158315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).