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

C25H19FN4O4 — CID 22224676

IUPAC[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C25H19FN4O4/c26-20-7-2-1-6-19(20)16-8-9-21(29-25(33)34)22(13-16)28-24(32)14-23(31)17-4-3-5-18(12-17)30-11-10-27-15-30/h1-13,15,29H,14H2,(H,28,32)(H,33,34)
InChIKeyPMPKKRPZFLTNJS-UHFFFAOYSA-N
MW458.45 g/mol
LogP4.98
Rot. Bonds7

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

[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 22224676) has the molecular formula C25H19FN4O4 and a molecular weight of 458.45 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
PubChem CID22224676
Molecular FormulaC25H19FN4O4
Molecular Weight458.45 g/mol
Exact Mass458.14
IUPAC Name[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C25H19FN4O4/c26-20-7-2-1-6-19(20)16-8-9-21(29-25(33)34)22(13-16)28-24(32)14-23(31)17-4-3-5-18(12-17)30-11-10-27-15-30/h1-13,15,29H,14H2,(H,28,32)(H,33,34)
InChIKeyPMPKKRPZFLTNJS-UHFFFAOYSA-N
XLogP4.98
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 22224676) is [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2ccccc2F)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The InChIKey is PMPKKRPZFLTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O4/c26-20-7-2-1-6-19(20)16-8-9-21(29-25(33)34)22(13-16)28-24(32)14-23(31)17-4-3-5-18(12-17)30-11-10-27-15-30/h1-13,15,29H,14H2,(H,28,32)(H,33,34).
What are the key properties of [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
[4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 458.45 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22224676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).