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

C21H23F3NO4PS-2 — CID 159976622

IUPAC[2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-]
InChIInChI=1S/C21H25F3NO4PS/c1-20(25,15-29-30(26,27)28)13-12-19-11-10-18(31-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14H,2-3,6,12-13,15,25H2,1H3,(H2,26,27,28)/p-2
InChIKeyOFFWMYMNOXQIPO-UHFFFAOYSA-L
MW473.45 g/mol
LogP3.64
Rot. Bonds9

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

[2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate (PubChem CID 159976622) has the molecular formula C21H23F3NO4PS-2 and a molecular weight of 473.45 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate
PubChem CID159976622
Molecular FormulaC21H23F3NO4PS-2
Molecular Weight473.45 g/mol
Exact Mass473.10
IUPAC Name[2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-]
InChIInChI=1S/C21H25F3NO4PS/c1-20(25,15-29-30(26,27)28)13-12-19-11-10-18(31-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14H,2-3,6,12-13,15,25H2,1H3,(H2,26,27,28)/p-2
InChIKeyOFFWMYMNOXQIPO-UHFFFAOYSA-L
XLogP3.64
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate (CID 159976622) is [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate is CC(N)(CCc1ccc(C#CCCCc2cccc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-].
What is the InChIKey of [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate?
The InChIKey is OFFWMYMNOXQIPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25F3NO4PS/c1-20(25,15-29-30(26,27)28)13-12-19-11-10-18(31-19)9-4-2-3-6-16-7-5-8-17(14-16)21(22,23)24/h5,7-8,10-11,14H,2-3,6,12-13,15,25H2,1H3,(H2,26,27,28)/p-2.
What are the key properties of [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate?
[2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate has a molecular weight of 473.45 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[5-[3-(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]butyl] phosphate is sourced from PubChem (CID 159976622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).