tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide

C76H78F6N12O12 — CID 164955103

IUPACtris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCc1cccc(C(C(=O)NCCc2cccnc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1.Cc1cccc(C(NCCc2cccnc2)C(=O)NCCc2cccnc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[C-]#[N+]CCc1cccnc1
InChIInChI=1S/C25H25F3N4O2.C23H26N4O.C8H8N2.C8H8O.C7H10N2.C2HF3O2.3CO2/c1-18-5-2-8-21(15-18)22(23(33)31-13-9-19-6-3-11-29-16-19)32(24(34)25(26,27)28)14-10-20-7-4-12-30-17-20;1-18-5-2-8-21(15-18)22(26-13-9-19-6-3-11-24-16-19)23(28)27-14-10-20-7-4-12-25-17-20;1-9-6-4-8-3-2-5-10-7-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;3*2-1-3/h2-8,11-12,15-17,22H,9-10,13-14H2,1H3,(H,31,33);2-8,11-12,15-17,22,26H,9-10,13-14H2,1H3,(H,27,28);2-3,5,7H,4,6H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;
InChIKeyJOFZEXNZVOVUKT-UHFFFAOYSA-N
MW1465.52 g/mol
LogP9.65
Rot. Bonds23

About tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide

tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 164955103) has the molecular formula C76H78F6N12O12 and a molecular weight of 1465.52 g/mol. Its IUPAC name is tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Nametris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
PubChem CID164955103
Molecular FormulaC76H78F6N12O12
Molecular Weight1465.52 g/mol
Exact Mass1464.58
IUPAC Nametris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESCc1cccc(C(C(=O)NCCc2cccnc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1.Cc1cccc(C(NCCc2cccnc2)C(=O)NCCc2cccnc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[C-]#[N+]CCc1cccnc1
InChIInChI=1S/C25H25F3N4O2.C23H26N4O.C8H8N2.C8H8O.C7H10N2.C2HF3O2.3CO2/c1-18-5-2-8-21(15-18)22(23(33)31-13-9-19-6-3-11-29-16-19)32(24(34)25(26,27)28)14-10-20-7-4-12-30-17-20;1-18-5-2-8-21(15-18)22(26-13-9-19-6-3-11-24-16-19)23(28)27-14-10-20-7-4-12-25-17-20;1-9-6-4-8-3-2-5-10-7-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;3*2-1-3/h2-8,11-12,15-17,22H,9-10,13-14H2,1H3,(H,31,33);2-8,11-12,15-17,22,26H,9-10,13-14H2,1H3,(H,27,28);2-3,5,7H,4,6H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;
InChIKeyJOFZEXNZVOVUKT-UHFFFAOYSA-N
XLogP9.65
TPSA355.05 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.52
LogP ≤ 59.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide with MolForge

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Related Compounds

(E)-3-phenyl-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 21986927
2-(3-fluorophenyl)-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)acetamide;2,2,2-trifluoroacetic acid
CID 21986931
N-[2-oxo-2-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl-(2-pyridin-4-ylethyl)amino]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 21987321
4-phenyl-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 21987399
3-phenyl-N-[[3-[3-[4-(3-piperidin-4-ylpropyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 69591602
(R)-6-((3-Acetamidopyrrolidin-1-yl)methyl)-N-(4-(piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)picolinamide 2,2,2-trifluoroacetate
CID 86705957
6-N-[1-[[4-fluoro-3-[3-[2-[4-[5-[1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-2-carbonyl]piperazin-1-yl]ethyl]phenyl]phenyl]methyl]piperidin-4-yl]-2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2,6-dicarboxamide
CID 123332216
ethane;5-(3-fluorophenyl)-N-[[5-(2-methyl-4-pyridinyl)-2-pyridinyl]methyl]pyridine-2-carboxamide;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;molecular hydrogen
CID 144306558
6-[[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]methyl]-N-[2-(4-methyl-2-pyridinyl)-4-piperidin-1-ylphenyl]pyridine-2-carboxamide;N-[[3-(trifluoromethyl)phenyl]methyl]formamide
CID 144312619
ethanol;6-ethenyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;6-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-propan-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide;4-methyl-6-prop-1-en-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)quinoline-2-carboxamide
CID 157121995
(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
(3S)-3-[3-(2,5-dimethyl-6-methylidene-1H-pyridin-3-yl)phenyl]-3-[[(2R)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(3S)-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-(2-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 157519916

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?
The IUPAC name of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide (CID 164955103) is tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?
The canonical SMILES for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide is Cc1cccc(C(C(=O)NCCc2cccnc2)N(CCc2cccnc2)C(=O)C(F)(F)F)c1.Cc1cccc(C(NCCc2cccnc2)C(=O)NCCc2cccnc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[C-]#[N+]CCc1cccnc1.
What is the InChIKey of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?
The InChIKey is JOFZEXNZVOVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2.C23H26N4O.C8H8N2.C8H8O.C7H10N2.C2HF3O2.3CO2/c1-18-5-2-8-21(15-18)22(23(33)31-13-9-19-6-3-11-29-16-19)32(24(34)25(26,27)28)14-10-20-7-4-12-30-17-20;1-18-5-2-8-21(15-18)22(26-13-9-19-6-3-11-24-16-19)23(28)27-14-10-20-7-4-12-25-17-20;1-9-6-4-8-3-2-5-10-7-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;3*2-1-3/h2-8,11-12,15-17,22H,9-10,13-14H2,1H3,(H,31,33);2-8,11-12,15-17,22,26H,9-10,13-14H2,1H3,(H,27,28);2-3,5,7H,4,6H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;.
What are the key properties of tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide?
tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 1465.52 g/mol, XLogP of 9.65, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);3-(2-isocyanoethyl)pyridine;3-methylbenzaldehyde;2-(3-methylphenyl)-N-(2-pyridin-3-ylethyl)-2-(2-pyridin-3-ylethylamino)acetamide;2-pyridin-3-ylethanamine;2,2,2-trifluoroacetic acid;2,2,2-trifluoro-N-[1-(3-methylphenyl)-2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 164955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).