methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate

C23H22F3N5O3 — CID 143985882

IUPACmethyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate
SMILESCOC(=O)/C(=C/C(N)=N/c1ccc(-n2cnc(C)c2)c(OC)c1)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N5O3/c1-13-11-31(12-29-13)19-5-4-15(8-20(19)33-2)30-21(27)9-18(23(32)34-3)28-10-14-6-16(24)22(26)17(25)7-14/h4-9,11-12,28H,10H2,1-3H3,(H2,27,30)/b18-9-
InChIKeyMIPBHADJUFDTTO-NVMNQCDNSA-N
MW473.46 g/mol
LogP3.44
Rot. Bonds8

About methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate

methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate (PubChem CID 143985882) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate
PubChem CID143985882
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Namemethyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate
SMILESCOC(=O)/C(=C/C(N)=N/c1ccc(-n2cnc(C)c2)c(OC)c1)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H22F3N5O3/c1-13-11-31(12-29-13)19-5-4-15(8-20(19)33-2)30-21(27)9-18(23(32)34-3)28-10-14-6-16(24)22(26)17(25)7-14/h4-9,11-12,28H,10H2,1-3H3,(H2,27,30)/b18-9-
InChIKeyMIPBHADJUFDTTO-NVMNQCDNSA-N
XLogP3.44
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-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

2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)
CID 86632605
methyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-5-carboxylate
CID 46216604
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
N-[5-hydroxy-1-[(3,4,5-trifluorophenyl)methyl]piperidin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 52936020
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
ethyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 25107424
(E)-N-[(3,4-difluorophenyl)methyl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenesulfonamide
CID 25184482
3-methoxy-4-(4-methylimidazol-1-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 66791237
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-methoxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methyl-N-propylprop-2-enamide
CID 70819882
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate?
The IUPAC name of methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate (CID 143985882) is methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate is COC(=O)/C(=C/C(N)=N/c1ccc(-n2cnc(C)c2)c(OC)c1)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate?
The InChIKey is MIPBHADJUFDTTO-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13-11-31(12-29-13)19-5-4-15(8-20(19)33-2)30-21(27)9-18(23(32)34-3)28-10-14-6-16(24)22(26)17(25)7-14/h4-9,11-12,28H,10H2,1-3H3,(H2,27,30)/b18-9-.
What are the key properties of methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate?
methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate has a molecular weight of 473.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-amino-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]imino-2-[(3,4,5-trifluorophenyl)methylamino]but-2-enoate is sourced from PubChem (CID 143985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).