5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid

C18H23F3N4O3 — CID 166299142

IUPAC5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)CCCCN)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-12-13(2)20(11-18-12)15-8-6-14(7-9-15)19-16(21)5-3-4-10-17;3-2(4,5)1(6)7/h6-9,11H,3-5,10,17H2,1-2H3,(H,19,21);(H,6,7)
InChIKeySTMPMQRCOFTTEU-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.19
Rot. Bonds6

About 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid

5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 166299142) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID166299142
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)CCCCN)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-12-13(2)20(11-18-12)15-8-6-14(7-9-15)19-16(21)5-3-4-10-17;3-2(4,5)1(6)7/h6-9,11H,3-5,10,17H2,1-2H3,(H,19,21);(H,6,7)
InChIKeySTMPMQRCOFTTEU-UHFFFAOYSA-N
XLogP3.19
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
CID 167745317
2-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 167866582
3-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylbutanamide
CID 166299122
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]-3-methylbutanamide
CID 166215592
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166326962
2-acetamido-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]acetamide
CID 166215851
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-N',N'-dimethylpropanediamide
CID 166215428
N-[2-[4-(4,5-dimethylimidazol-1-yl)anilino]-2-oxoethyl]propanamide
CID 166215458
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327067

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid (CID 166299142) is 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)CCCCN)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is STMPMQRCOFTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C2HF3O2/c1-12-13(2)20(11-18-12)15-8-6-14(7-9-15)19-16(21)5-3-4-10-17;3-2(4,5)1(6)7/h6-9,11H,3-5,10,17H2,1-2H3,(H,19,21);(H,6,7).
What are the key properties of 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid?
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166299142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).