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

C26H25F3NO2P — CID 2752547

IUPACN-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
SMILESCCCCNC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25F3NO2P/c1-2-3-19-30-25(32)23(24(31)26(27,28)29)33(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,30,32)
InChIKeyRNNNMFKYNLOXGG-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.20
Rot. Bonds8

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

N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide (PubChem CID 2752547) has the molecular formula C26H25F3NO2P and a molecular weight of 471.46 g/mol. Its IUPAC name is N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide.

Molecular Properties

Compound NameN-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
PubChem CID2752547
Molecular FormulaC26H25F3NO2P
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC NameN-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
SMILESCCCCNC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25F3NO2P/c1-2-3-19-30-25(32)23(24(31)26(27,28)29)33(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,30,32)
InChIKeyRNNNMFKYNLOXGG-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The IUPAC name of N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide (CID 2752547) is N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide.
What is the SMILES notation for N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The canonical SMILES for N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide is CCCCNC(=O)C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
The InChIKey is RNNNMFKYNLOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3NO2P/c1-2-3-19-30-25(32)23(24(31)26(27,28)29)33(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3,(H,30,32).
What are the key properties of N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide?
N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide has a molecular weight of 471.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide is sourced from PubChem (CID 2752547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).