methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate

C29H26F2N4O4 — CID 11713503

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)c(F)c1
InChIInChI=1S/C29H26F2N4O4/c1-39-29(38)26-23(4-2-5-24(26)30)21-10-11-22(25(31)16-21)17-34-28(37)20-8-6-19(7-9-20)27(36)33-12-3-14-35-15-13-32-18-35/h2,4-11,13,15-16,18H,3,12,14,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyYISSEEDNJYAEFG-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.36
Rot. Bonds10

About methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11713503) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11713503
Molecular FormulaC29H26F2N4O4
Molecular Weight532.55 g/mol
Exact Mass532.19
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)c(F)c1
InChIInChI=1S/C29H26F2N4O4/c1-39-29(38)26-23(4-2-5-24(26)30)21-10-11-22(25(31)16-21)17-34-28(37)20-8-6-19(7-9-20)27(36)33-12-3-14-35-15-13-32-18-35/h2,4-11,13,15-16,18H,3,12,14,17H2,1H3,(H,33,36)(H,34,37)
InChIKeyYISSEEDNJYAEFG-UHFFFAOYSA-N
XLogP4.36
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)
CID 657149
methyl 4-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 10227615
ethyl 4-(1-(4-(methoxycarbonyl)benzyl)-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate
CID 10297473
methyl 2-[4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10324179
methyl 2-[4-[[2-butyl-5-[(E)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 10006693
methyl 4-((2-(1-(2-methoxyacetyl)-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 11339827
Methyl 4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44157118
Methyl 4-[[3-[(2,4-difluorophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
CID 44158383
methyl 3-((2-(1-benzoyl-4-phenylpiperidin-4-yl)-1H-imidazol-1-yl)methyl)benzoate
CID 44432583
[1-(4-Fluorophenyl)-2-imidazol-1-yl-ethyl] 4-phenylbenzoate
CID 57379486
[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-phenylbenzoate
CID 127030434
N-[2-imidazol-1-yl-2-[2-(trifluoromethyl)phenyl]ethyl]-4-[(E)-2-phenylethenyl]benzamide
CID 132576470

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate (CID 11713503) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is YISSEEDNJYAEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-39-29(38)26-23(4-2-5-24(26)30)21-10-11-22(25(31)16-21)17-34-28(37)20-8-6-19(7-9-20)27(36)33-12-3-14-35-15-13-32-18-35/h2,4-11,13,15-16,18H,3,12,14,17H2,1H3,(H,33,36)(H,34,37).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 532.55 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[4-(3-imidazol-1-ylpropylcarbamoyl)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11713503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).