[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate

C16H19F3N3O5PS — CID 46217360

IUPAC[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCN(C)P(=O)(Oc1cnccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)N(C)C
InChIInChI=1S/C16H19F3N3O5PS/c1-21(2)28(23,22(3)4)26-15-11-20-10-9-14(15)12-5-7-13(8-6-12)27-29(24,25)16(17,18)19/h5-11H,1-4H3
InChIKeyGGYVSBXBYFVIBK-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.59
Rot. Bonds7

About [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate

[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 46217360) has the molecular formula C16H19F3N3O5PS and a molecular weight of 453.38 g/mol. Its IUPAC name is [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate
PubChem CID46217360
Molecular FormulaC16H19F3N3O5PS
Molecular Weight453.38 g/mol
Exact Mass453.07
IUPAC Name[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESCN(C)P(=O)(Oc1cnccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)N(C)C
InChIInChI=1S/C16H19F3N3O5PS/c1-21(2)28(23,22(3)4)26-15-11-20-10-9-14(15)12-5-7-13(8-6-12)27-29(24,25)16(17,18)19/h5-11H,1-4H3
InChIKeyGGYVSBXBYFVIBK-UHFFFAOYSA-N
XLogP3.59
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate (CID 46217360) is [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate is CN(C)P(=O)(Oc1cnccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1)N(C)C.
What is the InChIKey of [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GGYVSBXBYFVIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N3O5PS/c1-21(2)28(23,22(3)4)26-15-11-20-10-9-14(15)12-5-7-13(8-6-12)27-29(24,25)16(17,18)19/h5-11H,1-4H3.
What are the key properties of [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
[4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 453.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[bis(dimethylamino)phosphoryloxy]-4-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 46217360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).