lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile

C97H84BrF12LiN18O10 — CID 162082973

IUPAClithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile
SMILESCC(=O)C(NC(=O)OCc1ccccc1)n1nnc2ccccc21.CCC#N.CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21.FC(F)(F)c1ccc(Br)nc1.N#Cc1ccccc1N.Nc1ccccc1C(=O)c1ccc(C(F)(F)F)cn1.O=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H19F3N4O3.C23H17F3N4O3.C17H16N4O3.C13H9F3N2O.C7H6N2.C6H3BrF3N.C4H9.C3H5N.Li/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15;24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14;1-12(22)16(21-15-10-6-5-9-14(15)19-20-21)18-17(23)24-11-13-7-3-2-4-8-13;14-13(15,16)8-5-6-11(18-7-8)12(19)9-3-1-2-4-10(9)17;8-5-6-3-1-2-4-7(6)9;7-5-2-1-4(3-11-5)6(8,9)10;1-3-4-2;1-2-3-4;/h2-13,21H,14H2,1H3,(H,30,33);1-12,20H,13H2,(H,28,31)(H,30,32);2-10,16H,11H2,1H3,(H,18,23);1-7H,17H2;1-4H,9H2;1-3H;1,3-4H2,2H3;2H2,1H3;/q;;;;;;-1;;+1
InChIKeyASMQRNDIDIUDRX-UHFFFAOYSA-N
MW1976.68 g/mol
LogP17.22
Rot. Bonds16

About lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile

lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile (PubChem CID 162082973) has the molecular formula C97H84BrF12LiN18O10 and a molecular weight of 1976.68 g/mol. Its IUPAC name is lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile.

Molecular Properties

Compound Namelithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile
PubChem CID162082973
Molecular FormulaC97H84BrF12LiN18O10
Molecular Weight1976.68 g/mol
Exact Mass1974.58
IUPAC Namelithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile
SMILESCC(=O)C(NC(=O)OCc1ccccc1)n1nnc2ccccc21.CCC#N.CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21.FC(F)(F)c1ccc(Br)nc1.N#Cc1ccccc1N.Nc1ccccc1C(=O)c1ccc(C(F)(F)F)cn1.O=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H19F3N4O3.C23H17F3N4O3.C17H16N4O3.C13H9F3N2O.C7H6N2.C6H3BrF3N.C4H9.C3H5N.Li/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15;24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14;1-12(22)16(21-15-10-6-5-9-14(15)19-20-21)18-17(23)24-11-13-7-3-2-4-8-13;14-13(15,16)8-5-6-11(18-7-8)12(19)9-3-1-2-4-10(9)17;8-5-6-3-1-2-4-7(6)9;7-5-2-1-4(3-11-5)6(8,9)10;1-3-4-2;1-2-3-4;/h2-13,21H,14H2,1H3,(H,30,33);1-12,20H,13H2,(H,28,31)(H,30,32);2-10,16H,11H2,1H3,(H,18,23);1-7H,17H2;1-4H,9H2;1-3H;1,3-4H2,2H3;2H2,1H3;/q;;;;;;-1;;+1
InChIKeyASMQRNDIDIUDRX-UHFFFAOYSA-N
XLogP17.22
TPSA405.15 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.68
LogP ≤ 517.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile with MolForge

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Related Compounds

lithium;potassium;2-acetamido-2-(benzotriazol-1-yl)acetic acid;2-aminobenzonitrile;(2-aminophenyl)-pyridin-2-ylmethanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxo-2-[2-(pyridine-2-carbonyl)anilino]ethyl]carbamate;benzyl N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl carbamate;benzyl N-(4-oxo-1-pyridin-2-yl-3,5-dihydro-2-benzazepin-3-yl)carbamate;1-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one;1-bromo-4-hydroxy-3,3-dimethylbutan-2-one;2-bromopyridine;butane;deuterioethane;4-hydroxy-3,3-dimethylbutan-2-one;methane;methanol;3-methylbutan-2-one;2-methylpropan-2-olate;molecular bromine;oxolane;toluene;2,2,2-trifluoroacetaldehyde
CID 158274475
1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid
CID 159579411
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
(2S,3R)-2-butyl-N'-[(3S)-1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 58635287
4,4,4-trifluoro-N-[(2S)-1-[(1-methyl-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]butanamide
CID 22984161
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 22984534
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
2-methoxy-N-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 11705127

Frequently Asked Questions

What is the IUPAC name of lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile?
The IUPAC name of lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile (CID 162082973) is lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile.
What is the SMILES notation for lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile?
The canonical SMILES for lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile is CC(=O)C(NC(=O)OCc1ccccc1)n1nnc2ccccc21.CCC#N.CN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccc(C(F)(F)F)cn2)c2ccccc21.FC(F)(F)c1ccc(Br)nc1.N#Cc1ccccc1N.Nc1ccccc1C(=O)c1ccc(C(F)(F)F)cn1.O=C(NC1N=C(c2ccc(C(F)(F)F)cn2)c2ccccc2NC1=O)OCc1ccccc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile?
The InChIKey is ASMQRNDIDIUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3.C23H17F3N4O3.C17H16N4O3.C13H9F3N2O.C7H6N2.C6H3BrF3N.C4H9.C3H5N.Li/c1-31-19-10-6-5-9-17(19)20(18-12-11-16(13-28-18)24(25,26)27)29-21(22(31)32)30-23(33)34-14-15-7-3-2-4-8-15;24-23(25,26)15-10-11-18(27-12-15)19-16-8-4-5-9-17(16)28-21(31)20(29-19)30-22(32)33-13-14-6-2-1-3-7-14;1-12(22)16(21-15-10-6-5-9-14(15)19-20-21)18-17(23)24-11-13-7-3-2-4-8-13;14-13(15,16)8-5-6-11(18-7-8)12(19)9-3-1-2-4-10(9)17;8-5-6-3-1-2-4-7(6)9;7-5-2-1-4(3-11-5)6(8,9)10;1-3-4-2;1-2-3-4;/h2-13,21H,14H2,1H3,(H,30,33);1-12,20H,13H2,(H,28,31)(H,30,32);2-10,16H,11H2,1H3,(H,18,23);1-7H,17H2;1-4H,9H2;1-3H;1,3-4H2,2H3;2H2,1H3;/q;;;;;;-1;;+1.
What are the key properties of lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile?
lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile has a molecular weight of 1976.68 g/mol, XLogP of 17.22, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile is sourced from PubChem (CID 162082973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).