[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C20H23F3NO5PS — CID 23031314

IUPAC[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO5PS/c1-19(24,14-29-30(25,26)27)11-10-18-9-8-17(31-18)3-2-12-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-9H,10-14,24H2,1H3,(H2,25,26,27)
InChIKeyPSCOIMYYRZWTPQ-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.09
Rot. Bonds9

About [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031314) has the molecular formula C20H23F3NO5PS and a molecular weight of 477.44 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID23031314
Molecular FormulaC20H23F3NO5PS
Molecular Weight477.44 g/mol
Exact Mass477.10
IUPAC Name[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCOCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO5PS/c1-19(24,14-29-30(25,26)27)11-10-18-9-8-17(31-18)3-2-12-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-9H,10-14,24H2,1H3,(H2,25,26,27)
InChIKeyPSCOIMYYRZWTPQ-UHFFFAOYSA-N
XLogP4.09
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031314) is [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCOCc2ccc(C(F)(F)F)cc2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is PSCOIMYYRZWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO5PS/c1-19(24,14-29-30(25,26)27)11-10-18-9-8-17(31-18)3-2-12-28-13-15-4-6-16(7-5-15)20(21,22)23/h4-9H,10-14,24H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 477.44 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[3-[[4-(trifluoromethyl)phenyl]methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).