3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide

C18H12ClF3N2O3 — CID 19817673

IUPAC3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCN(C(=O)C(C#N)C(=O)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N2O3/c1-24(13-6-8-14(9-7-13)27-18(20,21)22)17(26)15(10-23)16(25)11-2-4-12(19)5-3-11/h2-9,15H,1H3
InChIKeyXOWWQASRSHTUPP-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.22
Rot. Bonds5

About 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide

3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 19817673) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID19817673
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCN(C(=O)C(C#N)C(=O)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N2O3/c1-24(13-6-8-14(9-7-13)27-18(20,21)22)17(26)15(10-23)16(25)11-2-4-12(19)5-3-11/h2-9,15H,1H3
InChIKeyXOWWQASRSHTUPP-UHFFFAOYSA-N
XLogP4.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 19817673) is 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide is CN(C(=O)C(C#N)C(=O)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is XOWWQASRSHTUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c1-24(13-6-8-14(9-7-13)27-18(20,21)22)17(26)15(10-23)16(25)11-2-4-12(19)5-3-11/h2-9,15H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide?
3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 396.75 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 19817673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).