2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline

C79H66F14N12O14S2 — CID 158940734

IUPAC2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline
SMILESCC1(C)OC(=O)CC(=O)O1.CCn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F4N5O3S.C18H15FN4OS.2C10H8F3NO3.C7H6F3N.C6H8O4/c1-2-37-14-21(34-15-37)24-12-20-27(41-24)23(9-10-33-20)40-22-8-7-16(11-18(22)29)35-25(38)13-26(39)36-19-6-4-3-5-17(19)28(30,31)32;1-2-23-9-14(22-10-23)17-8-13-18(25-17)16(5-6-21-13)24-15-4-3-11(20)7-12(15)19;2*11-10(12,13)6-3-1-2-4-7(6)14-8(15)5-9(16)17;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)9-4(7)3-5(8)10-6/h3-12,14-15H,2,13H2,1H3,(H,35,38)(H,36,39);3-10H,2,20H2,1H3;2*1-4H,5H2,(H,14,15)(H,16,17);1-4H,11H2;3H2,1-2H3
InChIKeyJKFDFGZFTXVUCV-UHFFFAOYSA-N
MW1737.57 g/mol
LogP18.53
Rot. Bonds18

About 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline

2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline (PubChem CID 158940734) has the molecular formula C79H66F14N12O14S2 and a molecular weight of 1737.57 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline
PubChem CID158940734
Molecular FormulaC79H66F14N12O14S2
Molecular Weight1737.57 g/mol
Exact Mass1736.40
IUPAC Name2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline
SMILESCC1(C)OC(=O)CC(=O)O1.CCn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H21F4N5O3S.C18H15FN4OS.2C10H8F3NO3.C7H6F3N.C6H8O4/c1-2-37-14-21(34-15-37)24-12-20-27(41-24)23(9-10-33-20)40-22-8-7-16(11-18(22)29)35-25(38)13-26(39)36-19-6-4-3-5-17(19)28(30,31)32;1-2-23-9-14(22-10-23)17-8-13-18(25-17)16(5-6-21-13)24-15-4-3-11(20)7-12(15)19;2*11-10(12,13)6-3-1-2-4-7(6)14-8(15)5-9(16)17;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)9-4(7)3-5(8)10-6/h3-12,14-15H,2,13H2,1H3,(H,35,38)(H,36,39);3-10H,2,20H2,1H3;2*1-4H,5H2,(H,14,15)(H,16,17);1-4H,11H2;3H2,1-2H3
InChIKeyJKFDFGZFTXVUCV-UHFFFAOYSA-N
XLogP18.53
TPSA375.52 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001737.57
LogP ≤ 518.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline with MolForge

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Related Compounds

N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-(2-(trifluoromethyl)phenyl)malonamide
CID 16043068
3-(2,3-dihydroindol-1-yl)-N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxopropanamide
CID 16040361
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N',N'-bis(2-fluorophenyl)propanediamide
CID 16041058
1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 16042895
N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 56952685
N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
CID 56953263
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide
CID 58790015
N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 58790099
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 58790191
N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
CID 58790283
1-N'-(2-fluorophenyl)-1-N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 58790304
N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 58790356

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline (CID 158940734) is 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline is CC1(C)OC(=O)CC(=O)O1.CCn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1.Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F.O=C(O)CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline?
The InChIKey is JKFDFGZFTXVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3S.C18H15FN4OS.2C10H8F3NO3.C7H6F3N.C6H8O4/c1-2-37-14-21(34-15-37)24-12-20-27(41-24)23(9-10-33-20)40-22-8-7-16(11-18(22)29)35-25(38)13-26(39)36-19-6-4-3-5-17(19)28(30,31)32;1-2-23-9-14(22-10-23)17-8-13-18(25-17)16(5-6-21-13)24-15-4-3-11(20)7-12(15)19;2*11-10(12,13)6-3-1-2-4-7(6)14-8(15)5-9(16)17;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)9-4(7)3-5(8)10-6/h3-12,14-15H,2,13H2,1H3,(H,35,38)(H,36,39);3-10H,2,20H2,1H3;2*1-4H,5H2,(H,14,15)(H,16,17);1-4H,11H2;3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline?
2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline has a molecular weight of 1737.57 g/mol, XLogP of 18.53, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-4,6-dione;4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline;N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide;bis(3-oxo-3-[2-(trifluoromethyl)anilino]propanoic acid);2-(trifluoromethyl)aniline is sourced from PubChem (CID 158940734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).