4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine

C153H203F3N28 — CID 162225212

IUPAC4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C(F)(F)F)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cccn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3ccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C25H30N4.C22H27F3N4.C22H30N4.C22H33N3.2C21H28N4.C20H27N5/c1-24(2,3)25(18-26-4)13-15-28(16-14-25)17-20-9-11-21(12-10-20)29-19-27-22-7-5-6-8-23(22)29;1-20(2,3)21(16-26-4)10-13-28(14-11-21)15-17-5-7-18(8-6-17)19-9-12-29(27-19)22(23,24)25;1-21(2,3)22(17-23-4)11-14-26(15-12-22)16-18-6-8-19(9-7-18)20-10-13-25(5)24-20;1-21(2,3)22(18-23-4)11-15-24(16-12-22)17-19-7-9-20(10-8-19)25-13-5-6-14-25;1-20(2,3)21(17-22-4)10-14-24(15-11-21)16-18-6-8-19(9-7-18)25-13-5-12-23-25;1-20(2,3)21(16-22-4)9-12-24(13-10-21)15-18-5-7-19(8-6-18)25-14-11-23-17-25;1-19(2,3)20(14-21-4)9-11-24(12-10-20)13-17-5-7-18(8-6-17)25-16-22-15-23-25/h5-12,19H,13-18H2,1-3H3;5-9,12H,10-11,13-16H2,1-3H3;6-10,13H,11-12,14-17H2,1-3,5H3;7-10H,5-6,11-18H2,1-3H3;5-9,12-13H,10-11,14-17H2,1-3H3;5-8,11,14,17H,9-10,12-13,15-16H2,1-3H3;5-8,15-16H,9-14H2,1-3H3
InChIKeyZUQWJUWCONLOJO-UHFFFAOYSA-N
MW2491.50 g/mol
LogP33.27
Rot. Bonds28

About 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine

4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine (PubChem CID 162225212) has the molecular formula C153H203F3N28 and a molecular weight of 2491.50 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine
PubChem CID162225212
Molecular FormulaC153H203F3N28
Molecular Weight2491.50 g/mol
Exact Mass2489.67
IUPAC Name4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C(F)(F)F)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cccn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3ccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C25H30N4.C22H27F3N4.C22H30N4.C22H33N3.2C21H28N4.C20H27N5/c1-24(2,3)25(18-26-4)13-15-28(16-14-25)17-20-9-11-21(12-10-20)29-19-27-22-7-5-6-8-23(22)29;1-20(2,3)21(16-26-4)10-13-28(14-11-21)15-17-5-7-18(8-6-17)19-9-12-29(27-19)22(23,24)25;1-21(2,3)22(17-23-4)11-14-26(15-12-22)16-18-6-8-19(9-7-18)20-10-13-25(5)24-20;1-21(2,3)22(18-23-4)11-15-24(16-12-22)17-19-7-9-20(10-8-19)25-13-5-6-14-25;1-20(2,3)21(17-22-4)10-14-24(15-11-21)16-18-6-8-19(9-7-18)25-13-5-12-23-25;1-20(2,3)21(16-22-4)9-12-24(13-10-21)15-18-5-7-19(8-6-18)25-14-11-23-17-25;1-19(2,3)20(14-21-4)9-11-24(12-10-20)13-17-5-7-18(8-6-17)25-16-22-15-23-25/h5-12,19H,13-18H2,1-3H3;5-9,12H,10-11,13-16H2,1-3H3;6-10,13H,11-12,14-17H2,1-3,5H3;7-10H,5-6,11-18H2,1-3H3;5-9,12-13H,10-11,14-17H2,1-3H3;5-8,11,14,17H,9-10,12-13,15-16H2,1-3H3;5-8,15-16H,9-14H2,1-3H3
InChIKeyZUQWJUWCONLOJO-UHFFFAOYSA-N
XLogP33.27
TPSA176.25 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002491.50
LogP ≤ 533.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine with MolForge

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Related Compounds

Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));tetrakis(iridium);tetrakis(2-phenylpyridine);tetrakis(2-pyridin-2-ylbenzimidazol-1-ide)
CID 59010562
1,2-Bis[7-(2-fluoro-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
CID 68657525
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;6,8-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 87327297
1,2-Bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577660
1,2-Bis[7-(6-fluoro-5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
CID 89643856
2-Methyl-1-[2-[2-[6-phenyl-2-(2-phenylphenyl)-3-pyridinyl]phenyl]phenyl]benzimidazole;3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-[3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-pyridinyl]pyridine
CID 91366751
4-[3-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-6-[2-methyl-5-[1-[2-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]triazol-4-yl]phenyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 123831832
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489
5-[1-[[(1S,4S)-2-[7-[6-cyano-3-[1-[[(3S,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-[1-[(2S,4R)-2-[[4-[6-cyano-2-(2-methylimidazo[1,2-a]pyridin-7-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-4-fluorocyclopentyl]benzimidazol-5-yl]pyridine-2-carbonitrile
CID 137388802
6-[3-[2-[[4-[6-Cyano-2-[3-[2-[[4-[6-cyano-2-[1-[2-[[4-[6-cyano-5-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]benzimidazol-5-yl]-5-fluoro-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]imidazo[1,2-a]pyridin-7-yl]-5-fluoro-3-pyridinyl]pyrazol-1-yl]methyl]-2-methylcyclopentyl]-2-methylimidazo[1,2-a]pyridin-7-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridine-2-carbonitrile
CID 137388808
6-[6-(Difluoromethyl)-3-(1-methylpyrazol-4-yl)pyridin-2-yl]-3-[3-[[4-[4-fluoro-2-(3-methylimidazo[4,5-b]pyridin-6-yl)pyridin-3-yl]pyrazol-1-yl]methyl]-3-methylcyclopentyl]imidazo[4,5-b]pyridine
CID 137388840
5-[1-[3-Fluoro-5-[5-[5-fluoro-3-[1-(3-fluoro-3-methylbutyl)pyrazol-4-yl]-2-pyridinyl]-2-methylbenzimidazol-1-yl]-3-methylpentyl]pyrazol-4-yl]-6-(2-methylimidazo[1,2-a]pyridin-7-yl)pyridine-2-carbonitrile
CID 137389976

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine (CID 162225212) is 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C(F)(F)F)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccn(C)n3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cccn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3ccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine?
The InChIKey is ZUQWJUWCONLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4.C22H27F3N4.C22H30N4.C22H33N3.2C21H28N4.C20H27N5/c1-24(2,3)25(18-26-4)13-15-28(16-14-25)17-20-9-11-21(12-10-20)29-19-27-22-7-5-6-8-23(22)29;1-20(2,3)21(16-26-4)10-13-28(14-11-21)15-17-5-7-18(8-6-17)19-9-12-29(27-19)22(23,24)25;1-21(2,3)22(17-23-4)11-14-26(15-12-22)16-18-6-8-19(9-7-18)20-10-13-25(5)24-20;1-21(2,3)22(18-23-4)11-15-24(16-12-22)17-19-7-9-20(10-8-19)25-13-5-6-14-25;1-20(2,3)21(17-22-4)10-14-24(15-11-21)16-18-6-8-19(9-7-18)25-13-5-12-23-25;1-20(2,3)21(16-22-4)9-12-24(13-10-21)15-18-5-7-19(8-6-18)25-14-11-23-17-25;1-19(2,3)20(14-21-4)9-11-24(12-10-20)13-17-5-7-18(8-6-17)25-16-22-15-23-25/h5-12,19H,13-18H2,1-3H3;5-9,12H,10-11,13-16H2,1-3H3;6-10,13H,11-12,14-17H2,1-3,5H3;7-10H,5-6,11-18H2,1-3H3;5-9,12-13H,10-11,14-17H2,1-3H3;5-8,11,14,17H,9-10,12-13,15-16H2,1-3H3;5-8,15-16H,9-14H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine?
4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine has a molecular weight of 2491.50 g/mol, XLogP of 33.27, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidine;1-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]benzimidazole;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidine is sourced from PubChem (CID 162225212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).