[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid

C26H21FN4O5 — CID 22448787

IUPAC[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1-c1ccccc1F
InChIInChI=1S/C26H21FN4O5/c1-36-24-13-22(30-26(34)35)21(12-19(24)18-7-2-3-8-20(18)27)29-25(33)14-23(32)16-5-4-6-17(11-16)31-10-9-28-15-31/h2-13,15,30H,14H2,1H3,(H,29,33)(H,34,35)
InChIKeyHAUZBDPMFXEYLR-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.99
Rot. Bonds8

About [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid

[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (PubChem CID 22448787) has the molecular formula C26H21FN4O5 and a molecular weight of 488.48 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
PubChem CID22448787
Molecular FormulaC26H21FN4O5
Molecular Weight488.48 g/mol
Exact Mass488.15
IUPAC Name[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1-c1ccccc1F
InChIInChI=1S/C26H21FN4O5/c1-36-24-13-22(30-26(34)35)21(12-19(24)18-7-2-3-8-20(18)27)29-25(33)14-23(32)16-5-4-6-17(11-16)31-10-9-28-15-31/h2-13,15,30H,14H2,1H3,(H,29,33)(H,34,35)
InChIKeyHAUZBDPMFXEYLR-UHFFFAOYSA-N
XLogP4.99
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
CID 22448887
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[4-(2-fluorophenyl)-2-[[3-[3-(2-methylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224856
[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid
CID 18613140
tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
CID 86758213
[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 22448687
[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[4-[2-(oxan-2-yloxy)ethoxy]piperidin-1-yl]phenyl]carbamic acid
CID 22448729
[4-[2-(4-fluorophenyl)ethynyl]-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
CID 22448752
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
N-(2,3-dimethylphenyl)-3-imidazol-1-ylbenzamide
CID 99532175
3-imidazol-1-yl-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 154748801

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (CID 22448787) is [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid is COc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1-c1ccccc1F.
What is the InChIKey of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The InChIKey is HAUZBDPMFXEYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5/c1-36-24-13-22(30-26(34)35)21(12-19(24)18-7-2-3-8-20(18)27)29-25(33)14-23(32)16-5-4-6-17(11-16)31-10-9-28-15-31/h2-13,15,30H,14H2,1H3,(H,29,33)(H,34,35).
What are the key properties of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid has a molecular weight of 488.48 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid is sourced from PubChem (CID 22448787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).