2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide

C28H22ClFN4O3 — CID 127029636

IUPAC2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C28H22ClFN4O3/c29-20-11-7-18(8-12-20)22(17-23(35)19-9-13-21(30)14-10-19)26(27(36)33-24-5-1-3-15-31-24)28(37)34-25-6-2-4-16-32-25/h1-16,22,26H,17H2,(H,31,33,36)(H,32,34,37)
InChIKeyVUGXUESBOVGGBS-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.52
Rot. Bonds9

About 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide

2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide (PubChem CID 127029636) has the molecular formula C28H22ClFN4O3 and a molecular weight of 516.96 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
PubChem CID127029636
Molecular FormulaC28H22ClFN4O3
Molecular Weight516.96 g/mol
Exact Mass516.14
IUPAC Name2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C28H22ClFN4O3/c29-20-11-7-18(8-12-20)22(17-23(35)19-9-13-21(30)14-10-19)26(27(36)33-24-5-1-3-15-31-24)28(37)34-25-6-2-4-16-32-25/h1-16,22,26H,17H2,(H,31,33,36)(H,32,34,37)
InChIKeyVUGXUESBOVGGBS-UHFFFAOYSA-N
XLogP5.52
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.52
H-Bond Donors ≤ 52
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 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide (CID 127029636) is 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide is O=C(CC(c1ccc(Cl)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
The InChIKey is VUGXUESBOVGGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O3/c29-20-11-7-18(8-12-20)22(17-23(35)19-9-13-21(30)14-10-19)26(27(36)33-24-5-1-3-15-31-24)28(37)34-25-6-2-4-16-32-25/h1-16,22,26H,17H2,(H,31,33,36)(H,32,34,37).
What are the key properties of 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide?
2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide has a molecular weight of 516.96 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-oxopropyl]-N,N'-dipyridin-2-ylpropanediamide is sourced from PubChem (CID 127029636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).