4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one

C26H28F2N6O2 — CID 58264436

IUPAC4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one
SMILESNc1ncc(CCCCCc2cn(CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3O)nn2)[nH]1
InChIInChI=1S/C26H28F2N6O2/c27-18-9-11-21(23(28)14-18)17-8-10-22(25(36)13-17)24(35)7-4-12-34-16-20(32-33-34)6-3-1-2-5-19-15-30-26(29)31-19/h8-11,13-16,36H,1-7,12H2,(H3,29,30,31)
InChIKeyKEFOFSAXVWJDQA-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.85
Rot. Bonds12

About 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one (PubChem CID 58264436) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one.

Molecular Properties

Compound Name4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one
PubChem CID58264436
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one
SMILESNc1ncc(CCCCCc2cn(CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3O)nn2)[nH]1
InChIInChI=1S/C26H28F2N6O2/c27-18-9-11-21(23(28)14-18)17-8-10-22(25(36)13-17)24(35)7-4-12-34-16-20(32-33-34)6-3-1-2-5-19-15-30-26(29)31-19/h8-11,13-16,36H,1-7,12H2,(H3,29,30,31)
InChIKeyKEFOFSAXVWJDQA-UHFFFAOYSA-N
XLogP4.85
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one
CID 58264428
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(3,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one;(E)-1-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]henicos-12-en-4-one;4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-naphthalen-2-ylbutan-1-one;4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-pentylphenyl)butan-1-one;pentahydrochloride
CID 160568948
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one
CID 58264369
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-5-phenylpentan-2-one
CID 58264426
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]heptan-2-one;hydrochloride
CID 169425637
4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
CID 53359660
5-[5-[1-[(E)-3-[4-(aminomethyl)phenyl]-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine
CID 53359804
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one?
The IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one (CID 58264436) is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one.
What is the SMILES notation for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one?
The canonical SMILES for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one is Nc1ncc(CCCCCc2cn(CCCC(=O)c3ccc(-c4ccc(F)cc4F)cc3O)nn2)[nH]1.
What is the InChIKey of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one?
The InChIKey is KEFOFSAXVWJDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-18-9-11-21(23(28)14-18)17-8-10-22(25(36)13-17)24(35)7-4-12-34-16-20(32-33-34)6-3-1-2-5-19-15-30-26(29)31-19/h8-11,13-16,36H,1-7,12H2,(H3,29,30,31).
What are the key properties of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one?
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one has a molecular weight of 494.55 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-[4-(2,4-difluorophenyl)-2-hydroxyphenyl]butan-1-one is sourced from PubChem (CID 58264436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).