tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

C57H66BCl2F9N6O8 — CID 158852789

IUPACtert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2.C17H25ClN2O4.C14H13F3N2.C7H6BF3O2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-11-9-19-13(18)8-12(11)10-20(14(21)23-16(2,3)4)15(22)24-17(5,6)7;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;9-7(10,11)5-1-3-6(4-2-5)8(12)13;/h5-10H,11H2,1-4H3,(H,24,25);8-9H,10H2,1-7H3;2-6,8H,7,18H2,1H3;1-4,12-13H;1H
InChIKeyXJSRZANNGQBOQT-UHFFFAOYSA-N
MW1215.89 g/mol
LogP14.16
Rot. Bonds8

About tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (PubChem CID 158852789) has the molecular formula C57H66BCl2F9N6O8 and a molecular weight of 1215.89 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
PubChem CID158852789
Molecular FormulaC57H66BCl2F9N6O8
Molecular Weight1215.89 g/mol
Exact Mass1214.43
IUPAC Nametert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O2.C17H25ClN2O4.C14H13F3N2.C7H6BF3O2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-11-9-19-13(18)8-12(11)10-20(14(21)23-16(2,3)4)15(22)24-17(5,6)7;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;9-7(10,11)5-1-3-6(4-2-5)8(12)13;/h5-10H,11H2,1-4H3,(H,24,25);8-9H,10H2,1-7H3;2-6,8H,7,18H2,1H3;1-4,12-13H;1H
InChIKeyXJSRZANNGQBOQT-UHFFFAOYSA-N
XLogP14.16
TPSA199.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.89
LogP ≤ 514.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;methane
CID 157539277
tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;methane;[4-(trifluoromethyl)phenyl]boronic acid
CID 157646709
potassium;tert-butyl N-[(1S)-1-(3-chloroisoquinolin-6-yl)-2,2,2-trifluoroethyl]carbamate;tert-butyl N-[(1S)-1-(3-ethenylisoquinolin-6-yl)-2,2,2-trifluoroethyl]carbamate;ethenyl(trifluoro)boranuide
CID 157824148
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine
CID 158043013
tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride
CID 158106435
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-chloro-3-(trifluoromethyl)pyridine;ethane;methane
CID 159082504
tert-butyl N-[(1S)-1-(3-chloroisoquinolin-6-yl)-2,2,2-trifluoroethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(1S)-1-(3-chloroisoquinolin-6-yl)-2,2,2-trifluoroethanamine;dihydrochloride
CID 161746547
tert-butyl N-[4-[[2-chloro-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-4-pyridinyl]amino]cyclohexyl]carbamate
CID 176278377
tert-butyl N-[[4-(4-chloro-2-pyridinyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]carbamate
CID 176653548
tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;2-chloro-5-fluoropyridin-4-amine;5-fluoro-2-phenylpyridin-4-amine
CID 157491011
tert-butyl N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(2-cyclohexylethynyl)-3-pyridinyl]methyl]carbamate;[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methanamine
CID 158530738
tert-butyl 4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-fluoroquinolin-4-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-6-fluoroquinoline;6-fluoro-4-piperidin-4-ylquinoline
CID 158664413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?
The IUPAC name of tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (CID 158852789) is tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?
The canonical SMILES for tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cc1cnc(Cl)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?
The InChIKey is XJSRZANNGQBOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2.C17H25ClN2O4.C14H13F3N2.C7H6BF3O2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-11-9-19-13(18)8-12(11)10-20(14(21)23-16(2,3)4)15(22)24-17(5,6)7;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;9-7(10,11)5-1-3-6(4-2-5)8(12)13;/h5-10H,11H2,1-4H3,(H,24,25);8-9H,10H2,1-7H3;2-6,8H,7,18H2,1H3;1-4,12-13H;1H.
What are the key properties of tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?
tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 1215.89 g/mol, XLogP of 14.16, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-methyl-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 158852789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).