[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate

C20H22F3N4O6P — CID 118716182

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H22F3N4O6P/c21-20(22,23)33-17-7-5-16(6-8-17)27-11-18(25-26-27)15-3-1-14(2-4-15)9-10-19(24,12-28)13-32-34(29,30)31/h1-8,11,28H,9-10,12-13,24H2,(H2,29,30,31)
InChIKeyMGNDDFZWNSKXTJ-UHFFFAOYSA-N
MW502.39 g/mol
LogP2.56
Rot. Bonds10

About [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716182) has the molecular formula C20H22F3N4O6P and a molecular weight of 502.39 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716182
Molecular FormulaC20H22F3N4O6P
Molecular Weight502.39 g/mol
Exact Mass502.12
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H22F3N4O6P/c21-20(22,23)33-17-7-5-16(6-8-17)27-11-18(25-26-27)15-3-1-14(2-4-15)9-10-19(24,12-28)13-32-34(29,30)31/h1-8,11,28H,9-10,12-13,24H2,(H2,29,30,31)
InChIKeyMGNDDFZWNSKXTJ-UHFFFAOYSA-N
XLogP2.56
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716182) is [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is MGNDDFZWNSKXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N4O6P/c21-20(22,23)33-17-7-5-16(6-8-17)27-11-18(25-26-27)15-3-1-14(2-4-15)9-10-19(24,12-28)13-32-34(29,30)31/h1-8,11,28H,9-10,12-13,24H2,(H2,29,30,31).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 502.39 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).