N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide

C14H9ClFN3O3 — CID 102554451

IUPACN-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide
SMILESCc1ocnc1C(=O)C(C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFN3O3/c1-7-12(18-6-22-7)13(20)9(5-17)14(21)19-8-2-3-11(16)10(15)4-8/h2-4,6,9H,1H3,(H,19,21)
InChIKeyVBDYQMNHIDSBSC-UHFFFAOYSA-N
MW321.70 g/mol
LogP2.74
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide

N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide (PubChem CID 102554451) has the molecular formula C14H9ClFN3O3 and a molecular weight of 321.70 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide
PubChem CID102554451
Molecular FormulaC14H9ClFN3O3
Molecular Weight321.70 g/mol
Exact Mass321.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide
SMILESCc1ocnc1C(=O)C(C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFN3O3/c1-7-12(18-6-22-7)13(20)9(5-17)14(21)19-8-2-3-11(16)10(15)4-8/h2-4,6,9H,1H3,(H,19,21)
InChIKeyVBDYQMNHIDSBSC-UHFFFAOYSA-N
XLogP2.74
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide (CID 102554451) is N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide is Cc1ocnc1C(=O)C(C#N)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide?
The InChIKey is VBDYQMNHIDSBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O3/c1-7-12(18-6-22-7)13(20)9(5-17)14(21)19-8-2-3-11(16)10(15)4-8/h2-4,6,9H,1H3,(H,19,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide?
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide has a molecular weight of 321.70 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide is sourced from PubChem (CID 102554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).