N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide

C27H25F5NO2P — CID 2752546

IUPACN-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide
SMILESCCCCNC(=O)C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F5NO2P/c1-2-3-19-33-25(35)23(24(34)26(28,29)27(30,31)32)36(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,33,35)
InChIKeyJUHUHGRMENIWQJ-UHFFFAOYSA-N
MW521.47 g/mol
LogP4.84
Rot. Bonds9

About N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide

N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide (PubChem CID 2752546) has the molecular formula C27H25F5NO2P and a molecular weight of 521.47 g/mol. Its IUPAC name is N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide.

Molecular Properties

Compound NameN-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide
PubChem CID2752546
Molecular FormulaC27H25F5NO2P
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC NameN-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide
SMILESCCCCNC(=O)C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F5NO2P/c1-2-3-19-33-25(35)23(24(34)26(28,29)27(30,31)32)36(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,33,35)
InChIKeyJUHUHGRMENIWQJ-UHFFFAOYSA-N
XLogP4.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 54.84
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(1-Piperidinyl)-2-(triphenylphosphoranylidene)perfluorohexane-1,3-dione
CID 2751575
N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
CID 2752548
N-(4,4-difluorocyclohexyl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanamide
CID 172615411
N-butyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
CID 2752547
4,4,4-Trifluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)butane-1,3-dione
CID 10972915
6-Bis(4-fluorophenyl)phosphanylpiperidin-2-one
CID 76530787
triphenyl-[(Z)-8-[(2,2,2-trifluoroacetyl)amino]non-3-enyl]phosphanium
CID 102518800
[5-(Ethylamino)-5-oxopentyl]-triphenylphosphanium
CID 58362006
(5-(Ethylamino)-5-oxopentyl)triphenylphosphonium bromide
CID 87300218
5-[bromo(triphenyl)-lambda5-phosphanyl]-N-ethylpentanamide
CID 90049954
[6-(Ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
[5-Oxo-5-(propylamino)pentyl]-triphenylphosphanium
CID 156460708

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide?
The IUPAC name of N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide (CID 2752546) is N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide.
What is the SMILES notation for N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide?
The canonical SMILES for N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide is CCCCNC(=O)C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide?
The InChIKey is JUHUHGRMENIWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5NO2P/c1-2-3-19-33-25(35)23(24(34)26(28,29)27(30,31)32)36(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,33,35).
What are the key properties of N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide?
N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide has a molecular weight of 521.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4,5,5,5-pentafluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)pentanamide is sourced from PubChem (CID 2752546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).