4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide

C24H21F3N4O2 — CID 166781354

IUPAC4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C4=NCCN4)cc3F)c2F)c(F)c1
InChIInChI=1S/C24H21F3N4O2/c25-18-10-14(23(28)29)4-6-20(18)32-12-16-2-1-3-17(22(16)27)13-33-21-7-5-15(11-19(21)26)24-30-8-9-31-24/h1-7,10-11H,8-9,12-13H2,(H3,28,29)(H,30,31)
InChIKeyAJGCUJDYXCXROC-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.90
Rot. Bonds8

About 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide

4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide (PubChem CID 166781354) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide
PubChem CID166781354
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C4=NCCN4)cc3F)c2F)c(F)c1
InChIInChI=1S/C24H21F3N4O2/c25-18-10-14(23(28)29)4-6-20(18)32-12-16-2-1-3-17(22(16)27)13-33-21-7-5-15(11-19(21)26)24-30-8-9-31-24/h1-7,10-11H,8-9,12-13H2,(H3,28,29)(H,30,31)
InChIKeyAJGCUJDYXCXROC-UHFFFAOYSA-N
XLogP3.90
TPSA92.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]methyl]-2-fluorophenyl]methoxy]benzenecarboximidamide
CID 161251312
4-[2-[3-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]phenyl]ethyl]benzenecarboximidamide
CID 166781489
3-fluoro-4-[(3-hydroxyphenyl)methoxy]benzenecarboximidamide
CID 107666580
3-fluoro-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 82253424
4-[(2-chloro-6-fluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 82253825
2-[6-carbamimidoyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1H-indol-3-yl]acetic acid;dihydrochloride
CID 10388187
3-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107666555
3-fluoro-4-[(2-methoxy-5-methylphenyl)methoxy]benzenecarboximidamide
CID 107666516
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
4-[(2,3-difluorophenyl)methoxy]benzenecarboximidamide
CID 43658904
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide (CID 166781354) is 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C4=NCCN4)cc3F)c2F)c(F)c1.
What is the InChIKey of 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide?
The InChIKey is AJGCUJDYXCXROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-18-10-14(23(28)29)4-6-20(18)32-12-16-2-1-3-17(22(16)27)13-33-21-7-5-15(11-19(21)26)24-30-8-9-31-24/h1-7,10-11H,8-9,12-13H2,(H3,28,29)(H,30,31).
What are the key properties of 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide?
4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide has a molecular weight of 454.45 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorophenoxy]methyl]-2-fluorophenyl]methoxy]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 166781354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).