sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride

C66H69Cl2F16N20NaO4 — CID 167575667

IUPACsodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.Cl.FC(F)(F)c1ccc(CCl)cn1.N#Cc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.N#Cc1cnc[nH]1.NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.[2H]CF.[H-].[Na+]
InChIInChI=1S/2C16H19F3N4O2.C11H11F3N4.C11H7F3N4.C7H5ClF3N.C4H3N3.CH3F.ClH.Na.H/c2*1-15(2,3)25-14(24)21-7-12-9-23(10-22-12)8-11-4-5-13(20-6-11)16(17,18)19;2*12-11(13,14)10-2-1-8(4-16-10)5-18-6-9(3-15)17-7-18;8-3-5-1-2-6(12-4-5)7(9,10)11;5-1-4-2-6-3-7-4;1-2;;;/h2*4-6,9-10H,7-8H2,1-3H3,(H,21,24);1-2,4,6-7H,3,5,15H2;1-2,4,6-7H,5H2;1-2,4H,3H2;2-3H,(H,6,7);1H3;1H;;/q;;;;;;;;+1;-1/i;;;;;;1D;;;
InChIKeyYGRLYFLBTLRMTJ-WPEJIVRLSA-N
MW1605.28 g/mol
LogP12.01
Rot. Bonds14

About sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride

sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride (PubChem CID 167575667) has the molecular formula C66H69Cl2F16N20NaO4 and a molecular weight of 1605.28 g/mol. Its IUPAC name is sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Namesodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride
PubChem CID167575667
Molecular FormulaC66H69Cl2F16N20NaO4
Molecular Weight1605.28 g/mol
Exact Mass1603.49
IUPAC Namesodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.Cl.FC(F)(F)c1ccc(CCl)cn1.N#Cc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.N#Cc1cnc[nH]1.NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.[2H]CF.[H-].[Na+]
InChIInChI=1S/2C16H19F3N4O2.C11H11F3N4.C11H7F3N4.C7H5ClF3N.C4H3N3.CH3F.ClH.Na.H/c2*1-15(2,3)25-14(24)21-7-12-9-23(10-22-12)8-11-4-5-13(20-6-11)16(17,18)19;2*12-11(13,14)10-2-1-8(4-16-10)5-18-6-9(3-15)17-7-18;8-3-5-1-2-6(12-4-5)7(9,10)11;5-1-4-2-6-3-7-4;1-2;;;/h2*4-6,9-10H,7-8H2,1-3H3,(H,21,24);1-2,4,6-7H,3,5,15H2;1-2,4,6-7H,5H2;1-2,4H,3H2;2-3H,(H,6,7);1H3;1H;;/q;;;;;;;;+1;-1/i;;;;;;1D;;;
InChIKeyYGRLYFLBTLRMTJ-WPEJIVRLSA-N
XLogP12.01
TPSA314.67 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.28
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride with MolForge

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Related Compounds

sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride
CID 157859294
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
CID 158123669
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 161821584
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-(piperidin-2-ylmethyl)carbamate;2-(1H-imidazol-5-yl)ethanamine;3-imidazol-1-ylpropan-1-amine;N'-phenylethane-1,2-diamine;pyridin-2-ylmethanamine;2,2,6,6-tetramethylpiperidin-4-amine
CID 159711495
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;bis(3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile);1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 161194933
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate;tert-butyl 3-(chloromethyl)-5-cyanopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 5-cyano-3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;3-[[2-fluoro-6-[2-(5-fluoro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 162075029

Frequently Asked Questions

What is the IUPAC name of sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride?
The IUPAC name of sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride (CID 167575667) is sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride.
What is the SMILES notation for sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride?
The canonical SMILES for sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride is CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.Cl.FC(F)(F)c1ccc(CCl)cn1.N#Cc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.N#Cc1cnc[nH]1.NCc1cn(Cc2ccc(C(F)(F)F)nc2)cn1.[2H]CF.[H-].[Na+].
What is the InChIKey of sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride?
The InChIKey is YGRLYFLBTLRMTJ-WPEJIVRLSA-N. The full InChI is InChI=1S/2C16H19F3N4O2.C11H11F3N4.C11H7F3N4.C7H5ClF3N.C4H3N3.CH3F.ClH.Na.H/c2*1-15(2,3)25-14(24)21-7-12-9-23(10-22-12)8-11-4-5-13(20-6-11)16(17,18)19;2*12-11(13,14)10-2-1-8(4-16-10)5-18-6-9(3-15)17-7-18;8-3-5-1-2-6(12-4-5)7(9,10)11;5-1-4-2-6-3-7-4;1-2;;;/h2*4-6,9-10H,7-8H2,1-3H3,(H,21,24);1-2,4,6-7H,3,5,15H2;1-2,4,6-7H,5H2;1-2,4H,3H2;2-3H,(H,6,7);1H3;1H;;/q;;;;;;;;+1;-1/i;;;;;;1D;;;.
What are the key properties of sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride?
sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride has a molecular weight of 1605.28 g/mol, XLogP of 12.01, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;deuterio(fluoro)methane;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 167575667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).