benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate

C20H23F3NO5P — CID 102494420

IUPACbenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C20H23F3NO5P/c1-5-14-19(20(21,22)23,30(26,28-7-3)29-8-4)24(15-6-2)18(25)27-16-17-12-10-9-11-13-17/h1-2,9-13H,7-8,14-16H2,3-4H3
InChIKeyQYKGOSOAHSXVGI-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.81
Rot. Bonds10

About benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate

benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate (PubChem CID 102494420) has the molecular formula C20H23F3NO5P and a molecular weight of 445.37 g/mol. Its IUPAC name is benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate
PubChem CID102494420
Molecular FormulaC20H23F3NO5P
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC Namebenzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C20H23F3NO5P/c1-5-14-19(20(21,22)23,30(26,28-7-3)29-8-4)24(15-6-2)18(25)27-16-17-12-10-9-11-13-17/h1-2,9-13H,7-8,14-16H2,3-4H3
InChIKeyQYKGOSOAHSXVGI-UHFFFAOYSA-N
XLogP4.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate?
The IUPAC name of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate (CID 102494420) is benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate.
What is the SMILES notation for benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate?
The canonical SMILES for benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate is C#CCN(C(=O)OCc1ccccc1)C(CC#C)(C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate?
The InChIKey is QYKGOSOAHSXVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO5P/c1-5-14-19(20(21,22)23,30(26,28-7-3)29-8-4)24(15-6-2)18(25)27-16-17-12-10-9-11-13-17/h1-2,9-13H,7-8,14-16H2,3-4H3.
What are the key properties of benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate?
benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate has a molecular weight of 445.37 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate is sourced from PubChem (CID 102494420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).