3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide

C22H14F3N3O2 — CID 141074285

IUPAC3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)17-5-2-6-18(11-17)28-21(30)12-20(29)16-4-1-3-14(9-16)15-7-8-27-19(10-15)13-26/h1-11H,12H2,(H,28,30)
InChIKeyULHNAEHHKUFIGE-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.85
Rot. Bonds5

About 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide

3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 141074285) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID141074285
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)17-5-2-6-18(11-17)28-21(30)12-20(29)16-4-1-3-14(9-16)15-7-8-27-19(10-15)13-26/h1-11H,12H2,(H,28,30)
InChIKeyULHNAEHHKUFIGE-UHFFFAOYSA-N
XLogP4.85
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317462
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
N-(2-cyanophenyl)-4-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109222081
3-isoquinolin-7-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11574683
N-(3,4-difluorophenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956092

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide (CID 141074285) is 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide is N#Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ULHNAEHHKUFIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)17-5-2-6-18(11-17)28-21(30)12-20(29)16-4-1-3-14(9-16)15-7-8-27-19(10-15)13-26/h1-11H,12H2,(H,28,30).
What are the key properties of 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide?
3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 409.37 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyano-4-pyridinyl)phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 141074285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).