3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one

C58H44ClF18N17O9 — CID 158026869

IUPAC3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cnc(-n3ccnc3)c(C(F)(F)F)c2)cc1.Nc1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.O=c1[nH]cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O.C9H5F3N4O2.C9H7F3N4.C6H2ClF3N2O2.C6H3F3N2O3.C6H4F3NO/c1-21(2,3)16-7-4-15(5-8-16)6-9-19(30)28-17-12-18(22(23,24)25)20(27-13-17)29-11-10-26-14-29;10-9(11,12)7-3-6(16(17)18)4-14-8(7)15-2-1-13-5-15;10-9(11,12)7-3-6(13)4-15-8(7)16-2-1-14-5-16;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;7-6(8,9)4-2-1-3-10-5(4)11/h4-5,7-8,10-14H,6,9H2,1-3H3,(H,28,30);1-5H;1-5H,13H2;1-2H;1-2H,(H,10,12);1-3H,(H,10,11)
InChIKeyFGRZXFDEXPALPC-UHFFFAOYSA-N
MW1500.52 g/mol
LogP14.58
Rot. Bonds10

About 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one

3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 158026869) has the molecular formula C58H44ClF18N17O9 and a molecular weight of 1500.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID158026869
Molecular FormulaC58H44ClF18N17O9
Molecular Weight1500.52 g/mol
Exact Mass1499.29
IUPAC Name3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(CCC(=O)Nc2cnc(-n3ccnc3)c(C(F)(F)F)c2)cc1.Nc1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.O=c1[nH]cccc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O.C9H5F3N4O2.C9H7F3N4.C6H2ClF3N2O2.C6H3F3N2O3.C6H4F3NO/c1-21(2,3)16-7-4-15(5-8-16)6-9-19(30)28-17-12-18(22(23,24)25)20(27-13-17)29-11-10-26-14-29;10-9(11,12)7-3-6(16(17)18)4-14-8(7)15-2-1-13-5-15;10-9(11,12)7-3-6(13)4-15-8(7)16-2-1-14-5-16;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;7-6(8,9)4-2-1-3-10-5(4)11/h4-5,7-8,10-14H,6,9H2,1-3H3,(H,28,30);1-5H;1-5H,13H2;1-2H;1-2H,(H,10,12);1-3H,(H,10,11)
InChIKeyFGRZXFDEXPALPC-UHFFFAOYSA-N
XLogP14.58
TPSA355.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.52
LogP ≤ 514.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one with MolForge

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Related Compounds

2-bromo-3-methyl-5-nitropyridine;2-(4,5-dichloroimidazol-1-yl)-3-methyl-5-nitropyridine;6-(4,5-dichloroimidazol-1-yl)-5-methylpyridin-3-amine;N-[6-(4,5-dichloroimidazol-1-yl)-5-methyl-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 159281136
2-chloro-5-nitropyridine;N-[6-(diethylamino)-3-pyridinyl]-2,2-diphenylacetamide;N,N-diethyl-5-nitropyridin-2-amine;2-N,2-N-diethylpyridine-2,5-diamine;methane
CID 157760361
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;1-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[5-(4-methylpiperazin-1-yl)-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl]ethanone;1-methylpiperazine
CID 157869321
aniline;N-(2-anilino-3-pyridinyl)-4-[4-[(2-anilino-3-pyridinyl)carbamoyl]phenyl]benzamide;4-(4-carbonochloridoylphenyl)benzoyl chloride;2-chloro-3-nitropyridine;hydron;methane;3-nitro-N-phenylpyridin-2-amine;3-phenyl-2-[4-[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]imidazo[4,5-b]pyridine
CID 158617783
aniline;N-(2-anilino-3-pyridinyl)-4-[4-[(2-anilino-3-pyridinyl)carbamoyl]phenyl]benzamide;4-(4-carbonochloridoylphenyl)benzoyl chloride;2-chloro-3-nitropyridine;hydron;3-nitro-N-phenylpyridin-2-amine;3-phenyl-2-[4-[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]imidazo[4,5-b]pyridine
CID 162158636
N-(2-anilino-3-pyridinyl)-4-[4-[(2-anilino-3-pyridinyl)carbamoyl]phenyl]benzamide;4-(4-carbonochloridoylphenyl)benzoyl chloride;2-chloro-3-nitropyridine;hydron;3-nitro-N-phenylpyridin-2-amine;phenylazanium;3-phenyl-2-[4-[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenyl]imidazo[4,5-b]pyridine
CID 162158637

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one (CID 158026869) is 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one is CC(C)(C)c1ccc(CCC(=O)Nc2cnc(-n3ccnc3)c(C(F)(F)F)c2)cc1.Nc1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(-n2ccnc2)c(C(F)(F)F)c1.O=[N+]([O-])c1cnc(Cl)c(C(F)(F)F)c1.O=c1[nH]cc([N+](=O)[O-])cc1C(F)(F)F.O=c1[nH]cccc1C(F)(F)F.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is FGRZXFDEXPALPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O.C9H5F3N4O2.C9H7F3N4.C6H2ClF3N2O2.C6H3F3N2O3.C6H4F3NO/c1-21(2,3)16-7-4-15(5-8-16)6-9-19(30)28-17-12-18(22(23,24)25)20(27-13-17)29-11-10-26-14-29;10-9(11,12)7-3-6(16(17)18)4-14-8(7)15-2-1-13-5-15;10-9(11,12)7-3-6(13)4-15-8(7)16-2-1-14-5-16;7-5-4(6(8,9)10)1-3(2-11-5)12(13)14;7-6(8,9)4-1-3(11(13)14)2-10-5(4)12;7-6(8,9)4-2-1-3-10-5(4)11/h4-5,7-8,10-14H,6,9H2,1-3H3,(H,28,30);1-5H;1-5H,13H2;1-2H;1-2H,(H,10,12);1-3H,(H,10,11).
What are the key properties of 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one?
3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 1500.52 g/mol, XLogP of 14.58, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[6-imidazol-1-yl-5-(trifluoromethyl)-3-pyridinyl]propanamide;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;2-imidazol-1-yl-5-nitro-3-(trifluoromethyl)pyridine;6-imidazol-1-yl-5-(trifluoromethyl)pyridin-3-amine;5-nitro-3-(trifluoromethyl)-1H-pyridin-2-one;3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 158026869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).