3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine

C84H67ClF11N8O9+ — CID 161091606

IUPAC3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
SMILESC/C=C(\C(C)=O)C(=O)C1=C(F)C=C[C+]=N1.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O.NCc1ccccc1-c1cccc(C(F)(F)F)c1.O=C(Cl)c1ncccc1F.O=C(O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O
InChIInChI=1S/C24H17F3N2O2.C23H15F3N2O3.C14H12F3N.C11H9FNO2.C6H3ClFNO.C6H11NO/c1-15(30)20-14-29(21-10-5-11-28-22(21)23(20)31)13-17-6-2-3-9-19(17)16-7-4-8-18(12-16)24(25,26)27;24-23(25,26)16-7-3-6-14(11-16)17-8-2-1-5-15(17)12-28-13-18(22(30)31)21(29)20-19(28)9-4-10-27-20;15-14(16,17)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;7-6(10)5-4(8)2-1-3-9-5;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);1-8H,9,18H2;3-5H,1-2H3;1-3H;4-5H,1-3H3/q;;;+1;;/b;;;8-3+;;5-4+
InChIKeyUHGFYYRCMLBHQN-WOTHRMOGSA-N
MW1576.94 g/mol
LogP18.03
Rot. Bonds16

About 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine

3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine (PubChem CID 161091606) has the molecular formula C84H67ClF11N8O9+ and a molecular weight of 1576.94 g/mol. Its IUPAC name is 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
PubChem CID161091606
Molecular FormulaC84H67ClF11N8O9+
Molecular Weight1576.94 g/mol
Exact Mass1575.45
IUPAC Name3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
SMILESC/C=C(\C(C)=O)C(=O)C1=C(F)C=C[C+]=N1.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O.NCc1ccccc1-c1cccc(C(F)(F)F)c1.O=C(Cl)c1ncccc1F.O=C(O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O
InChIInChI=1S/C24H17F3N2O2.C23H15F3N2O3.C14H12F3N.C11H9FNO2.C6H3ClFNO.C6H11NO/c1-15(30)20-14-29(21-10-5-11-28-22(21)23(20)31)13-17-6-2-3-9-19(17)16-7-4-8-18(12-16)24(25,26)27;24-23(25,26)16-7-3-6-14(11-16)17-8-2-1-5-15(17)12-28-13-18(22(30)31)21(29)20-19(28)9-4-10-27-20;15-14(16,17)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;7-6(10)5-4(8)2-1-3-9-5;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);1-8H,9,18H2;3-5H,1-2H3;1-3H;4-5H,1-3H3/q;;;+1;;/b;;;8-3+;;5-4+
InChIKeyUHGFYYRCMLBHQN-WOTHRMOGSA-N
XLogP18.03
TPSA246.94 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.94
LogP ≤ 518.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine with MolForge

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Related Compounds

3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(5-chloro-2H-pyridin-2-ylium-6-yl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
CID 157527144
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
CID 158170663
3-acetyl-1-[(2-bromophenyl)methyl]-1,5-naphthyridin-4-one;3-acetyl-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(2-bromophenyl)methanamine;3-chloropyridine-2-carbonyl chloride;(2E)-1-(3-chloro-2-pyridinyl)-2-ethylidenebutane-1,3-dione;(E)-4-(dimethylamino)but-3-en-2-one;4-oxo-1-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
CID 158529672
Potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine
CID 157226481
Potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine
CID 161960695

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine?
The IUPAC name of 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine (CID 161091606) is 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine.
What is the SMILES notation for 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine?
The canonical SMILES for 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine is C/C=C(\C(C)=O)C(=O)C1=C(F)C=C[C+]=N1.CC(=O)/C=C/N(C)C.CC(=O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O.NCc1ccccc1-c1cccc(C(F)(F)F)c1.O=C(Cl)c1ncccc1F.O=C(O)c1cn(Cc2ccccc2-c2cccc(C(F)(F)F)c2)c2cccnc2c1=O.
What is the InChIKey of 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine?
The InChIKey is UHGFYYRCMLBHQN-WOTHRMOGSA-N. The full InChI is InChI=1S/C24H17F3N2O2.C23H15F3N2O3.C14H12F3N.C11H9FNO2.C6H3ClFNO.C6H11NO/c1-15(30)20-14-29(21-10-5-11-28-22(21)23(20)31)13-17-6-2-3-9-19(17)16-7-4-8-18(12-16)24(25,26)27;24-23(25,26)16-7-3-6-14(11-16)17-8-2-1-5-15(17)12-28-13-18(22(30)31)21(29)20-19(28)9-4-10-27-20;15-14(16,17)12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-18;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;7-6(10)5-4(8)2-1-3-9-5;1-6(8)4-5-7(2)3/h2-12,14H,13H2,1H3;1-11,13H,12H2,(H,30,31);1-8H,9,18H2;3-5H,1-2H3;1-3H;4-5H,1-3H3/q;;;+1;;/b;;;8-3+;;5-4+.
What are the key properties of 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine?
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine has a molecular weight of 1576.94 g/mol, XLogP of 18.03, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine is sourced from PubChem (CID 161091606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).