[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid

C23H16FN3O4 — CID 22224573

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(-c3cccc(F)c3)ccc2NC(=O)O)c1
InChIInChI=1S/C23H16FN3O4/c24-18-6-2-4-15(10-18)16-7-8-19(27-23(30)31)20(11-16)26-22(29)12-21(28)17-5-1-3-14(9-17)13-25/h1-11,27H,12H2,(H,26,29)(H,30,31)
InChIKeyZDTWODCVIPTBTF-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.67
Rot. Bonds6

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid (PubChem CID 22224573) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
PubChem CID22224573
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(-c3cccc(F)c3)ccc2NC(=O)O)c1
InChIInChI=1S/C23H16FN3O4/c24-18-6-2-4-15(10-18)16-7-8-19(27-23(30)31)20(11-16)26-22(29)12-21(28)17-5-1-3-14(9-17)13-25/h1-11,27H,12H2,(H,26,29)(H,30,31)
InChIKeyZDTWODCVIPTBTF-UHFFFAOYSA-N
XLogP4.67
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid 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-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
[2-[[3-(3-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
CID 22224840
[2-[[3-(5-cyanothiophen-2-yl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)phenyl]carbamic acid
CID 22224735
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 86758267

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid (CID 22224573) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid is N#Cc1cccc(C(=O)CC(=O)Nc2cc(-c3cccc(F)c3)ccc2NC(=O)O)c1.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid?
The InChIKey is ZDTWODCVIPTBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c24-18-6-2-4-15(10-18)16-7-8-19(27-23(30)31)20(11-16)26-22(29)12-21(28)17-5-1-3-14(9-17)13-25/h1-11,27H,12H2,(H,26,29)(H,30,31).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid has a molecular weight of 417.40 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid is sourced from PubChem (CID 22224573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).