N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide

C26H25F3NO2P — CID 2752548

IUPACN,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
SMILESCCN(CC)C(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25F3NO2P/c1-3-30(4-2)25(32)23(24(31)26(27,28)29)33(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyCLNFQJNTYLEDEK-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.15
Rot. Bonds7

About N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide

N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide (PubChem CID 2752548) has the molecular formula C26H25F3NO2P and a molecular weight of 471.46 g/mol. Its IUPAC name is N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide.

Molecular Properties

Compound NameN,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
PubChem CID2752548
Molecular FormulaC26H25F3NO2P
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC NameN,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
SMILESCCN(CC)C(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25F3NO2P/c1-3-30(4-2)25(32)23(24(31)26(27,28)29)33(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyCLNFQJNTYLEDEK-UHFFFAOYSA-N
XLogP4.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The IUPAC name of N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide (CID 2752548) is N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide.
What is the SMILES notation for N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The canonical SMILES for N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide is CCN(CC)C(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The InChIKey is CLNFQJNTYLEDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3NO2P/c1-3-30(4-2)25(32)23(24(31)26(27,28)29)33(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide has a molecular weight of 471.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide is sourced from PubChem (CID 2752548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).