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

C27H23FN4O5 — CID 22448887

IUPAC[4-(4-fluoro-2-methylphenyl)-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-c1ccc(F)cc1C
InChIInChI=1S/C27H23FN4O5/c1-16-10-18(28)6-7-20(16)21-12-22(23(31-27(35)36)13-25(21)37-2)30-26(34)14-24(33)17-4-3-5-19(11-17)32-9-8-29-15-32/h3-13,15,31H,14H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyGRWMPTAEWSRPFK-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.30
Rot. Bonds8

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

[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (PubChem CID 22448887) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
PubChem CID22448887
Molecular FormulaC27H23FN4O5
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name[4-(4-fluoro-2-methylphenyl)-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-c1ccc(F)cc1C
InChIInChI=1S/C27H23FN4O5/c1-16-10-18(28)6-7-20(16)21-12-22(23(31-27(35)36)13-25(21)37-2)30-26(34)14-24(33)17-4-3-5-19(11-17)32-9-8-29-15-32/h3-13,15,31H,14H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyGRWMPTAEWSRPFK-UHFFFAOYSA-N
XLogP5.30
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.30
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-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
CID 22448787
[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
tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
CID 86758213
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
[4-(2,3-difluorophenyl)-5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamic acid
CID 18613140
N-(2,3-dimethylphenyl)-3-imidazol-1-ylbenzamide
CID 99532175
[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548843
tert-butyl N-[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-[(3R)-3-(oxan-2-yloxy)pyrrolidin-1-yl]phenyl]carbamate
CID 86758241
[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
N-[(4-fluoro-2-methylphenyl)methyl]-3-imidazol-1-ylaniline
CID 62134903

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The IUPAC name of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (CID 22448887) is [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.
What is the SMILES notation for [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The canonical SMILES for [4-(4-fluoro-2-methylphenyl)-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-c1ccc(F)cc1C.
What is the InChIKey of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The InChIKey is GRWMPTAEWSRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-16-10-18(28)6-7-20(16)21-12-22(23(31-27(35)36)13-25(21)37-2)30-26(34)14-24(33)17-4-3-5-19(11-17)32-9-8-29-15-32/h3-13,15,31H,14H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid has a molecular weight of 502.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid is sourced from PubChem (CID 22448887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).