tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate

C20H24FN3O3 — CID 174669055

IUPACtert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate
SMILES[H]/N=C(/CC(C)n1cnc(-c2ccc(F)cc2)c1C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24FN3O3/c1-12(10-16(22)19(26)27-20(3,4)5)24-11-23-17(18(24)13(2)25)14-6-8-15(21)9-7-14/h6-9,11-12,22H,10H2,1-5H3/b22-16-
InChIKeyQNYALLLQXSZDLA-JWGURIENSA-N
MW373.43 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate

tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate (PubChem CID 174669055) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate
PubChem CID174669055
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nametert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate
SMILES[H]/N=C(/CC(C)n1cnc(-c2ccc(F)cc2)c1C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24FN3O3/c1-12(10-16(22)19(26)27-20(3,4)5)24-11-23-17(18(24)13(2)25)14-6-8-15(21)9-7-14/h6-9,11-12,22H,10H2,1-5H3/b22-16-
InChIKeyQNYALLLQXSZDLA-JWGURIENSA-N
XLogP4.20
TPSA85.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate 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

2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174715179
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
tert-butyl 4-(5-amino-1,2-thiazol-3-yl)-2-iminopentanoate
CID 174579494
tert-butyl (4S)-4-[(6-chloroquinazoline-2-carbonyl)amino]-2-iminopentanoate
CID 174780174
4-[5-(4-fluorophenyl)-3-[4-imino-5-(1,3-thiazol-5-yl)pentan-2-yl]imidazol-4-yl]pyrimidin-2-amine
CID 175276335
3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
CID 90184553
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133057244
2-[(Z)-3-[3-(1-cyclopropyl-2-methoxyethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
CID 145148940
3-tert-butyl-5-(4-fluorophenyl)imidazole-4-carbaldehyde
CID 10681861
methyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
CID 164938163
6-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-2-sulfonyl-1H-pyrimidine
CID 22722069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate?
The IUPAC name of tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate (CID 174669055) is tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate?
The canonical SMILES for tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate is [H]/N=C(/CC(C)n1cnc(-c2ccc(F)cc2)c1C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate?
The InChIKey is QNYALLLQXSZDLA-JWGURIENSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-12(10-16(22)19(26)27-20(3,4)5)24-11-23-17(18(24)13(2)25)14-6-8-15(21)9-7-14/h6-9,11-12,22H,10H2,1-5H3/b22-16-.
What are the key properties of tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate?
tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate has a molecular weight of 373.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-acetyl-4-(4-fluorophenyl)imidazol-1-yl]-2-iminopentanoate is sourced from PubChem (CID 174669055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).