ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate

C23H23FN4O3 — CID 97433417

IUPACethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(NC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C23H23FN4O3/c1-3-31-20(29)12-9-16-7-10-19(11-8-16)26-23(30)27-21(22-25-13-14-28(22)2)17-5-4-6-18(24)15-17/h4-15,21H,3H2,1-2H3,(H2,26,27,30)/b12-9-/t21-/m0/s1
InChIKeyPUITUQXXLMMDJP-ZAGZISDZSA-N
MW422.46 g/mol
LogP4.05
Rot. Bonds7

About ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate

ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate (PubChem CID 97433417) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
PubChem CID97433417
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Nameethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(NC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1
InChIInChI=1S/C23H23FN4O3/c1-3-31-20(29)12-9-16-7-10-19(11-8-16)26-23(30)27-21(22-25-13-14-28(22)2)17-5-4-6-18(24)15-17/h4-15,21H,3H2,1-2H3,(H2,26,27,30)/b12-9-/t21-/m0/s1
InChIKeyPUITUQXXLMMDJP-ZAGZISDZSA-N
XLogP4.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate 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

1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597992
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 25358086
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylfuran-3-carboxamide
CID 25368073
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate (CID 97433417) is ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C\c1ccc(NC(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1.
What is the InChIKey of ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate?
The InChIKey is PUITUQXXLMMDJP-ZAGZISDZSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-3-31-20(29)12-9-16-7-10-19(11-8-16)26-23(30)27-21(22-25-13-14-28(22)2)17-5-4-6-18(24)15-17/h4-15,21H,3H2,1-2H3,(H2,26,27,30)/b12-9-/t21-/m0/s1.
What are the key properties of ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate?
ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate has a molecular weight of 422.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 97433417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).