dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate

C22H27F3NO5P — CID 147027124

IUPACdibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
SMILESCC(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H27F3NO5P/c1-17(13-18(2)26-21(27)22(23,24)25)14-29-32(28,30-15-19-9-5-3-6-10-19)31-16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,26,27)
InChIKeyAWWHTRPLSWDZOO-UHFFFAOYSA-N
MW473.43 g/mol
LogP5.64
Rot. Bonds12

About dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate

dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate (PubChem CID 147027124) has the molecular formula C22H27F3NO5P and a molecular weight of 473.43 g/mol. Its IUPAC name is dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate.

Molecular Properties

Compound Namedibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
PubChem CID147027124
Molecular FormulaC22H27F3NO5P
Molecular Weight473.43 g/mol
Exact Mass473.16
IUPAC Namedibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
SMILESCC(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H27F3NO5P/c1-17(13-18(2)26-21(27)22(23,24)25)14-29-32(28,30-15-19-9-5-3-6-10-19)31-16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,26,27)
InChIKeyAWWHTRPLSWDZOO-UHFFFAOYSA-N
XLogP5.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S,3R)-4-bis(phenylmethoxy)phosphoryloxy-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 15296071
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
2,2,2-trifluoro-N-[(2R)-1-phenoxypropan-2-yl]acetamide
CID 86592663
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
triphenyl-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium iodide
CID 74081310
benzyl bis(2,3-dihydroxypropyl) phosphate
CID 71386404
4-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylbutanoic acid
CID 54093655
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-2-(2-methoxyethoxy)propyl] phosphate
CID 88543969
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
N-[(2R)-1-anilinopropan-2-yl]-2,2,2-trifluoroacetamide
CID 57280852

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate?
The IUPAC name of dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate (CID 147027124) is dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate.
What is the SMILES notation for dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate?
The canonical SMILES for dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate is CC(COP(=O)(OCc1ccccc1)OCc1ccccc1)CC(C)NC(=O)C(F)(F)F.
What is the InChIKey of dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate?
The InChIKey is AWWHTRPLSWDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3NO5P/c1-17(13-18(2)26-21(27)22(23,24)25)14-29-32(28,30-15-19-9-5-3-6-10-19)31-16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,26,27).
What are the key properties of dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate?
dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate has a molecular weight of 473.43 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate is sourced from PubChem (CID 147027124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).