lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride

C79H77BClF19ILiN12O10 — CID 159285200

IUPAClithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride
SMILESC#CC(=O)OC(C)C.Cc1cc(-c2cn(/C=C\C(=O)N3CC(F)(F)C3)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)OC(C)C)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cnc[nH]2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1.Ic1cnc[nH]1.[Li+].[OH-]
InChIInChI=1S/C17H14F5N3O.C17H17F3N2O2.C14H11F3N2O2.C11H9F3N2.C8H8BF3O2.C6H8O2.C3H5F2N.C3H3IN2.ClH.Li.H2O/c1-11-4-12(6-13(5-11)17(20,21)22)14-7-24(10-23-14)3-2-15(26)25-8-16(18,19)9-25;1-11(2)24-16(23)4-5-22-9-15(21-10-22)13-6-12(3)7-14(8-13)17(18,19)20;1-9-4-10(6-11(5-9)14(15,16)17)12-7-19(8-18-12)3-2-13(20)21;1-7-2-8(10-5-15-6-16-10)4-9(3-7)11(12,13)14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;1-4-6(7)8-5(2)3;4-3(5)1-6-2-3;4-3-1-5-2-6-3;;;/h2-7,10H,8-9H2,1H3;4-11H,1-3H3;2-8H,1H3,(H,20,21);2-6H,1H3,(H,15,16);2-4,13-14H,1H3;1,5H,2-3H3;6H,1-2H2;1-2H,(H,5,6);1H;;1H2/q;;;;;;;;;+1;/p-1/b3-2-;5-4-;3-2-;;;;;;;;
InChIKeyCSVMBDIHKUAYQN-AVYFOCOJSA-M
MW1895.63 g/mol
LogP14.71
Rot. Bonds13

About lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride

lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride (PubChem CID 159285200) has the molecular formula C79H77BClF19ILiN12O10 and a molecular weight of 1895.63 g/mol. Its IUPAC name is lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride
PubChem CID159285200
Molecular FormulaC79H77BClF19ILiN12O10
Molecular Weight1895.63 g/mol
Exact Mass1894.46
IUPAC Namelithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride
SMILESC#CC(=O)OC(C)C.Cc1cc(-c2cn(/C=C\C(=O)N3CC(F)(F)C3)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)OC(C)C)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cnc[nH]2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1.Ic1cnc[nH]1.[Li+].[OH-]
InChIInChI=1S/C17H14F5N3O.C17H17F3N2O2.C14H11F3N2O2.C11H9F3N2.C8H8BF3O2.C6H8O2.C3H5F2N.C3H3IN2.ClH.Li.H2O/c1-11-4-12(6-13(5-11)17(20,21)22)14-7-24(10-23-14)3-2-15(26)25-8-16(18,19)9-25;1-11(2)24-16(23)4-5-22-9-15(21-10-22)13-6-12(3)7-14(8-13)17(18,19)20;1-9-4-10(6-11(5-9)14(15,16)17)12-7-19(8-18-12)3-2-13(20)21;1-7-2-8(10-5-15-6-16-10)4-9(3-7)11(12,13)14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;1-4-6(7)8-5(2)3;4-3(5)1-6-2-3;4-3-1-5-2-6-3;;;/h2-7,10H,8-9H2,1H3;4-11H,1-3H3;2-8H,1H3,(H,20,21);2-6H,1H3,(H,15,16);2-4,13-14H,1H3;1,5H,2-3H3;6H,1-2H2;1-2H,(H,5,6);1H;;1H2/q;;;;;;;;;+1;/p-1/b3-2-;5-4-;3-2-;;;;;;;;
InChIKeyCSVMBDIHKUAYQN-AVYFOCOJSA-M
XLogP14.71
TPSA303.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001895.63
LogP ≤ 514.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride with MolForge

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Related Compounds

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
CID 122632319
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
CID 158701192
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
CID 157127547
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518086
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
CID 122518084
(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
CID 169425290
1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 122518119
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518489
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
CID 122504709
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 159874422

Frequently Asked Questions

What is the IUPAC name of lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride?
The IUPAC name of lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride (CID 159285200) is lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride?
The canonical SMILES for lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride is C#CC(=O)OC(C)C.Cc1cc(-c2cn(/C=C\C(=O)N3CC(F)(F)C3)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cn(/C=C\C(=O)OC(C)C)cn2)cc(C(F)(F)F)c1.Cc1cc(-c2cnc[nH]2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.Cl.FC1(F)CNC1.Ic1cnc[nH]1.[Li+].[OH-].
What is the InChIKey of lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride?
The InChIKey is CSVMBDIHKUAYQN-AVYFOCOJSA-M. The full InChI is InChI=1S/C17H14F5N3O.C17H17F3N2O2.C14H11F3N2O2.C11H9F3N2.C8H8BF3O2.C6H8O2.C3H5F2N.C3H3IN2.ClH.Li.H2O/c1-11-4-12(6-13(5-11)17(20,21)22)14-7-24(10-23-14)3-2-15(26)25-8-16(18,19)9-25;1-11(2)24-16(23)4-5-22-9-15(21-10-22)13-6-12(3)7-14(8-13)17(18,19)20;1-9-4-10(6-11(5-9)14(15,16)17)12-7-19(8-18-12)3-2-13(20)21;1-7-2-8(10-5-15-6-16-10)4-9(3-7)11(12,13)14;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14;1-4-6(7)8-5(2)3;4-3(5)1-6-2-3;4-3-1-5-2-6-3;;;/h2-7,10H,8-9H2,1H3;4-11H,1-3H3;2-8H,1H3,(H,20,21);2-6H,1H3,(H,15,16);2-4,13-14H,1H3;1,5H,2-3H3;6H,1-2H2;1-2H,(H,5,6);1H;;1H2/q;;;;;;;;;+1;/p-1/b3-2-;5-4-;3-2-;;;;;;;;.
What are the key properties of lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride?
lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride has a molecular weight of 1895.63 g/mol, XLogP of 14.71, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one;5-iodo-1H-imidazole;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-imidazole;(Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoic acid;propan-2-yl (Z)-3-[4-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate;hydroxide;hydrochloride is sourced from PubChem (CID 159285200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).