[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C20H23F3NO4PS — CID 23031438

IUPAC[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO4PS/c1-19(24,14-28-29(25,26)27)13-12-18-11-10-17(30-18)5-3-2-4-15-6-8-16(9-7-15)20(21,22)23/h6-11H,2,4,12-14,24H2,1H3,(H2,25,26,27)
InChIKeyASYSVGNVMFZDJO-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.51
Rot. Bonds8

About [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031438) has the molecular formula C20H23F3NO4PS and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031438
Molecular FormulaC20H23F3NO4PS
Molecular Weight461.44 g/mol
Exact Mass461.10
IUPAC Name[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO4PS/c1-19(24,14-28-29(25,26)27)13-12-18-11-10-17(30-18)5-3-2-4-15-6-8-16(9-7-15)20(21,22)23/h6-11H,2,4,12-14,24H2,1H3,(H2,25,26,27)
InChIKeyASYSVGNVMFZDJO-UHFFFAOYSA-N
XLogP4.51
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031438) is [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is ASYSVGNVMFZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO4PS/c1-19(24,14-28-29(25,26)27)13-12-18-11-10-17(30-18)5-3-2-4-15-6-8-16(9-7-15)20(21,22)23/h6-11H,2,4,12-14,24H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 461.44 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenyl]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).