methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate

C26H18F4N4O4 — CID 58674466

IUPACmethyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C26H18F4N4O4/c1-37-25(36)22-14-32-24(34-22)21-13-18(9-10-31-21)38-17-4-2-3-15(11-17)5-8-23(35)33-16-6-7-20(27)19(12-16)26(28,29)30/h2-14H,1H3,(H,32,34)(H,33,35)/b8-5+
InChIKeyVANCQIOKZBPBCW-VMPITWQZSA-N
MW526.45 g/mol
LogP5.86
Rot. Bonds7

About methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate

methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate (PubChem CID 58674466) has the molecular formula C26H18F4N4O4 and a molecular weight of 526.45 g/mol. Its IUPAC name is methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
PubChem CID58674466
Molecular FormulaC26H18F4N4O4
Molecular Weight526.45 g/mol
Exact Mass526.13
IUPAC Namemethyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C26H18F4N4O4/c1-37-25(36)22-14-32-24(34-22)21-13-18(9-10-31-21)38-17-4-2-3-15(11-17)5-8-23(35)33-16-6-7-20(27)19(12-16)26(28,29)30/h2-14H,1H3,(H,32,34)(H,33,35)/b8-5+
InChIKeyVANCQIOKZBPBCW-VMPITWQZSA-N
XLogP5.86
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate (CID 58674466) is methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2cc(Oc3cccc(/C=C/C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccn2)[nH]1.
What is the InChIKey of methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
The InChIKey is VANCQIOKZBPBCW-VMPITWQZSA-N. The full InChI is InChI=1S/C26H18F4N4O4/c1-37-25(36)22-14-32-24(34-22)21-13-18(9-10-31-21)38-17-4-2-3-15(11-17)5-8-23(35)33-16-6-7-20(27)19(12-16)26(28,29)30/h2-14H,1H3,(H,32,34)(H,33,35)/b8-5+.
What are the key properties of methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate?
methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate has a molecular weight of 526.45 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(E)-3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-2-pyridinyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 58674466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).