[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium

C25H23F6NOP+ — CID 162539902

IUPAC[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
SMILESC[C@@H](C[P+](C)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6NOP/c1-17(16-34(2,21-9-5-3-6-10-21)22-11-7-4-8-12-22)32-23(33)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h3-15,17H,16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyLIFKZFZLMXPHJT-KRWDZBQOSA-O
MW498.43 g/mol
LogP6.14
Rot. Bonds6

About [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium

[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium (PubChem CID 162539902) has the molecular formula C25H23F6NOP+ and a molecular weight of 498.43 g/mol. Its IUPAC name is [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium.

Molecular Properties

Compound Name[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
PubChem CID162539902
Molecular FormulaC25H23F6NOP+
Molecular Weight498.43 g/mol
Exact Mass498.14
IUPAC Name[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
SMILESC[C@@H](C[P+](C)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6NOP/c1-17(16-34(2,21-9-5-3-6-10-21)22-11-7-4-8-12-22)32-23(33)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h3-15,17H,16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyLIFKZFZLMXPHJT-KRWDZBQOSA-O
XLogP6.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164676856
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
CID 162539906
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164678424
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 120535032
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
N-[1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-3,5-bis(trifluoromethyl)benzamide
CID 87384322
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium?
The IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium (CID 162539902) is [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium.
What is the SMILES notation for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium?
The canonical SMILES for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium is C[C@@H](C[P+](C)(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium?
The InChIKey is LIFKZFZLMXPHJT-KRWDZBQOSA-O. The full InChI is InChI=1S/C25H22F6NOP/c1-17(16-34(2,21-9-5-3-6-10-21)22-11-7-4-8-12-22)32-23(33)18-13-19(24(26,27)28)15-20(14-18)25(29,30)31/h3-15,17H,16H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium?
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium has a molecular weight of 498.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium is sourced from PubChem (CID 162539902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).