N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid

C20H20F3N3O5 — CID 166327067

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cc(CO)c(C)o3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3.C2HF3O2/c1-11-12(2)21(10-19-11)16-6-4-15(5-7-16)20-18(23)17-8-14(9-22)13(3)24-17;3-2(4,5)1(6)7/h4-8,10,22H,9H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyUCLCOPZTCMVEOI-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.77
Rot. Bonds4

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166327067) has the molecular formula C20H20F3N3O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166327067
Molecular FormulaC20H20F3N3O5
Molecular Weight439.39 g/mol
Exact Mass439.14
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3cc(CO)c(C)o3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N3O3.C2HF3O2/c1-11-12(2)21(10-19-11)16-6-4-15(5-7-16)20-18(23)17-8-14(9-22)13(3)24-17;3-2(4,5)1(6)7/h4-8,10,22H,9H2,1-3H3,(H,20,23);(H,6,7)
InChIKeyUCLCOPZTCMVEOI-UHFFFAOYSA-N
XLogP3.77
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-(hydroxymethyl)furan-2-carboxamide
CID 166340595
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327065
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,5-dimethylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166215437
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166326972
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166326962
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 166327061
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166278311
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3,5-difluoro-4-(hydroxymethyl)benzamide
CID 166327111
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]furan-2-carboxamide
CID 166215878
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
CID 167745317
5-cyano-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]furan-2-carboxamide
CID 166197115

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166327067) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)c3cc(CO)c(C)o3)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UCLCOPZTCMVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C2HF3O2/c1-11-12(2)21(10-19-11)16-6-4-15(5-7-16)20-18(23)17-8-14(9-22)13(3)24-17;3-2(4,5)1(6)7/h4-8,10,22H,9H2,1-3H3,(H,20,23);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166327067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).