[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate

C20H27F3N3O8P — CID 118879111

IUPAC[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
SMILESCC(=O)NC(CO)C(=O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3N3O8P/c1-12(28)24-16(10-27)18(29)25-17(11-34-35(31,32)33)19(30)26-8-6-14(7-9-26)13-2-4-15(5-3-13)20(21,22)23/h2-5,14,16-17,27H,6-11H2,1H3,(H,24,28)(H,25,29)(H2,31,32,33)
InChIKeyUUPKCHDQVGJPLX-UHFFFAOYSA-N
MW525.42 g/mol
LogP0.50
Rot. Bonds9

About [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate

[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate (PubChem CID 118879111) has the molecular formula C20H27F3N3O8P and a molecular weight of 525.42 g/mol. Its IUPAC name is [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
PubChem CID118879111
Molecular FormulaC20H27F3N3O8P
Molecular Weight525.42 g/mol
Exact Mass525.15
IUPAC Name[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate
SMILESCC(=O)NC(CO)C(=O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3N3O8P/c1-12(28)24-16(10-27)18(29)25-17(11-34-35(31,32)33)19(30)26-8-6-14(7-9-26)13-2-4-15(5-3-13)20(21,22)23/h2-5,14,16-17,27H,6-11H2,1H3,(H,24,28)(H,25,29)(H2,31,32,33)
InChIKeyUUPKCHDQVGJPLX-UHFFFAOYSA-N
XLogP0.50
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The IUPAC name of [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate (CID 118879111) is [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate is CC(=O)NC(CO)C(=O)NC(COP(=O)(O)O)C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
The InChIKey is UUPKCHDQVGJPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N3O8P/c1-12(28)24-16(10-27)18(29)25-17(11-34-35(31,32)33)19(30)26-8-6-14(7-9-26)13-2-4-15(5-3-13)20(21,22)23/h2-5,14,16-17,27H,6-11H2,1H3,(H,24,28)(H,25,29)(H2,31,32,33).
What are the key properties of [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate?
[2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate has a molecular weight of 525.42 g/mol, XLogP of 0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 118879111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).