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

C15H15F3N2O3 — CID 47052858

IUPAC2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOCCCNC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O3/c1-23-8-2-7-20-14(22)12(9-19)13(21)10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,20,22)
InChIKeyZHRGOPVAKGYQCX-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.18
Rot. Bonds7

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

2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 47052858) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID47052858
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCOCCCNC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O3/c1-23-8-2-7-20-14(22)12(9-19)13(21)10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,20,22)
InChIKeyZHRGOPVAKGYQCX-UHFFFAOYSA-N
XLogP2.18
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
CID 54231660
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
(2R)-3-(1-benzothiophen-2-yl)-2-cyano-N-(3-methoxypropyl)-3-oxopropanamide
CID 98449767
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
CID 108924365
N-(3-propan-2-yloxypropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47015106
3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103680
N-(3-methoxypropyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109228132
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15181275
[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
CID 15181312
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068
4-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045263

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide (CID 47052858) is 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide is COCCCNC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZHRGOPVAKGYQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-23-8-2-7-20-14(22)12(9-19)13(21)10-3-5-11(6-4-10)15(16,17)18/h3-6,12H,2,7-8H2,1H3,(H,20,22).
What are the key properties of 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 328.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 47052858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).