methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid

C77H85F3N12O12 — CID 165033566

IUPACmethane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid
SMILESC.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(C)=O)cc1.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)cc1.COC(=O)c1ccc(C=O)cc1.N#CCCc1ccncc1.NCCc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O4.C24H26N4O3.C9H8O3.C8H8N2.C7H10N2.C2HF3O2.CH4/c1-19(31)30(18-12-21-9-15-28-16-10-21)25(32)24(29-17-11-20-7-13-27-14-8-20)22-3-5-23(6-4-22)26(33)34-2;1-31-24(30)21-4-2-20(3-5-21)22(27-16-10-18-6-12-25-13-7-18)23(29)28-17-11-19-8-14-26-15-9-19;1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-1-2-8-3-6-10-7-4-8;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7;/h3-10,13-16,24,29H,11-12,17-18H2,1-2H3;2-9,12-15,22,27H,10-11,16-17H2,1H3,(H,28,29);2-6H,1H3;3-4,6-7H,1-2H2;2-3,5-6H,1,4,8H2;(H,6,7);1H4
InChIKeyWBLLQLMTFVCTCI-UHFFFAOYSA-N
MW1427.59 g/mol
LogP9.93
Rot. Bonds26

About methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid

methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 165033566) has the molecular formula C77H85F3N12O12 and a molecular weight of 1427.59 g/mol. Its IUPAC name is methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid
PubChem CID165033566
Molecular FormulaC77H85F3N12O12
Molecular Weight1427.59 g/mol
Exact Mass1426.64
IUPAC Namemethane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid
SMILESC.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(C)=O)cc1.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)cc1.COC(=O)c1ccc(C=O)cc1.N#CCCc1ccncc1.NCCc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4O4.C24H26N4O3.C9H8O3.C8H8N2.C7H10N2.C2HF3O2.CH4/c1-19(31)30(18-12-21-9-15-28-16-10-21)25(32)24(29-17-11-20-7-13-27-14-8-20)22-3-5-23(6-4-22)26(33)34-2;1-31-24(30)21-4-2-20(3-5-21)22(27-16-10-18-6-12-25-13-7-18)23(29)28-17-11-19-8-14-26-15-9-19;1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-1-2-8-3-6-10-7-4-8;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7;/h3-10,13-16,24,29H,11-12,17-18H2,1-2H3;2-9,12-15,22,27H,10-11,16-17H2,1H3,(H,28,29);2-6H,1H3;3-4,6-7H,1-2H2;2-3,5-6H,1,4,8H2;(H,6,7);1H4
InChIKeyWBLLQLMTFVCTCI-UHFFFAOYSA-N
XLogP9.93
TPSA350.96 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.59
LogP ≤ 59.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Methyl 4-[2-oxo-1-(2-pyridin-4-ylethylamino)-2-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 87084890
Methyl 4-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 89743131
Methyl 4-[2-oxo-2-(2-pyridin-4-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 89743145
Methyl 4-[2-oxo-2-(2-pyridin-3-ylethylamino)-1-[2-pyridin-3-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 89743149
Methyl 4-[2-oxo-2-(pyridin-4-ylmethylamino)-1-[pyridin-4-ylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 123605953
Methyl 4-[2-oxo-2-(2-pyridin-3-ylethylamino)-1-[2-pyridin-4-ylethyl-(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
CID 124027826
(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(2S)-1-(4-benzylpiperazin-1-yl)-3-phenyl-2-(pyridin-4-ylmethylamino)propan-1-one;pyridine-4-carbaldehyde
CID 157490319
CID 158850186
CID 158850186
2-[4-[4-[[4-[(3,5-Difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[3-fluoro-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[3-(hydroxymethyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;methyl 4-[[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 159420708
1-(4-acetylcyclohexyl)-2-methylpropan-1-one;1-(4-acetylphenyl)-3-methylbutan-2-one;1-(4-acetylpiperazin-1-yl)-2-methylpropan-1-one;1-(1-acetylpiperidin-4-yl)-2,2-dimethylpropan-1-one;benzyl 2-methylpropanoate;N-tert-butyl-2,2-dimethylpropanamide;1-cyclohexyl-2-methylpropan-1-one;1-[4-(1,1-difluoroethyl)-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one;4-(3,3-dimethyl-2-oxobutyl)benzonitrile;2,2-dimethylpentan-3-one;2,2-dimethyl-N-pyridin-4-ylpropanamide;N-ethyl-2,2-dimethylpropanamide;methyl 2-methylpropanoate;3-methyl-1-(oxan-4-yl)butan-2-one;2-methylpentan-3-one;bis(3-methyl-1-phenylbutan-2-one);2-methyl-1-phenylpropan-1-one;2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one;3-methyl-1-pyridin-4-ylbutan-2-one
CID 159650054
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
tris(carbon dioxide);4-(2-isocyanoethyl)pyridine;4-methylbenzaldehyde;2-(4-methylphenyl)-N-(2-pyridin-4-ylethyl)-2-(2-pyridin-4-ylethylamino)acetamide;2-pyridin-4-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(4-methylphenyl)-2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 164950052

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid (CID 165033566) is methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid is C.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)N(CCc2ccncc2)C(C)=O)cc1.COC(=O)c1ccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)cc1.COC(=O)c1ccc(C=O)cc1.N#CCCc1ccncc1.NCCc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WBLLQLMTFVCTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C24H26N4O3.C9H8O3.C8H8N2.C7H10N2.C2HF3O2.CH4/c1-19(31)30(18-12-21-9-15-28-16-10-21)25(32)24(29-17-11-20-7-13-27-14-8-20)22-3-5-23(6-4-22)26(33)34-2;1-31-24(30)21-4-2-20(3-5-21)22(27-16-10-18-6-12-25-13-7-18)23(29)28-17-11-19-8-14-26-15-9-19;1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-1-2-8-3-6-10-7-4-8;8-4-1-7-2-5-9-6-3-7;3-2(4,5)1(6)7;/h3-10,13-16,24,29H,11-12,17-18H2,1-2H3;2-9,12-15,22,27H,10-11,16-17H2,1H3,(H,28,29);2-6H,1H3;3-4,6-7H,1-2H2;2-3,5-6H,1,4,8H2;(H,6,7);1H4.
What are the key properties of methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid?
methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 1427.59 g/mol, XLogP of 9.93, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-[2-[acetyl(2-pyridin-4-ylethyl)amino]-2-oxo-1-(2-pyridin-4-ylethylamino)ethyl]benzoate;methyl 4-formylbenzoate;methyl 4-[2-oxo-1,2-bis(2-pyridin-4-ylethylamino)ethyl]benzoate;2-pyridin-4-ylethanamine;3-pyridin-4-ylpropanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165033566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).