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

C31H29FN4O6 — CID 22448821

IUPAC[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(COC2CCCCO2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C31H29FN4O6/c32-23-9-7-20(8-10-23)25-16-27(26(35-31(39)40)15-22(25)18-42-30-6-1-2-13-41-30)34-29(38)17-28(37)21-4-3-5-24(14-21)36-12-11-33-19-36/h3-5,7-12,14-16,19,30,35H,1-2,6,13,17-18H2,(H,34,38)(H,39,40)
InChIKeyKSZDOMHLBAXXLZ-UHFFFAOYSA-N
MW572.59 g/mol
LogP6.02
Rot. Bonds10

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

[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid (PubChem CID 22448821) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
PubChem CID22448821
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(COC2CCCCO2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C31H29FN4O6/c32-23-9-7-20(8-10-23)25-16-27(26(35-31(39)40)15-22(25)18-42-30-6-1-2-13-41-30)34-29(38)17-28(37)21-4-3-5-24(14-21)36-12-11-33-19-36/h3-5,7-12,14-16,19,30,35H,1-2,6,13,17-18H2,(H,34,38)(H,39,40)
InChIKeyKSZDOMHLBAXXLZ-UHFFFAOYSA-N
XLogP6.02
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)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

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid (CID 22448821) is [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid is O=C(O)Nc1cc(COC2CCCCO2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?
The InChIKey is KSZDOMHLBAXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6/c32-23-9-7-20(8-10-23)25-16-27(26(35-31(39)40)15-22(25)18-42-30-6-1-2-13-41-30)34-29(38)17-28(37)21-4-3-5-24(14-21)36-12-11-33-19-36/h3-5,7-12,14-16,19,30,35H,1-2,6,13,17-18H2,(H,34,38)(H,39,40).
What are the key properties of [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid?
[4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid has a molecular weight of 572.59 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(oxan-2-yloxymethyl)phenyl]carbamic acid is sourced from PubChem (CID 22448821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).