[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate

C22H22F6NO4PS-2 — CID 159686797

IUPAC[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-]
InChIInChI=1S/C22H24F6NO4PS/c1-20(29,14-33-34(30,31)32)10-9-19-8-7-18(35-19)6-4-2-3-5-15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h7-8,11-13H,2-3,5,9-10,14,29H2,1H3,(H2,30,31,32)/p-2
InChIKeyMVXAGTSSYWVKLG-UHFFFAOYSA-L
MW541.45 g/mol
LogP4.66
Rot. Bonds9

About [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate

[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate (PubChem CID 159686797) has the molecular formula C22H22F6NO4PS-2 and a molecular weight of 541.45 g/mol. Its IUPAC name is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate
PubChem CID159686797
Molecular FormulaC22H22F6NO4PS-2
Molecular Weight541.45 g/mol
Exact Mass541.09
IUPAC Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-]
InChIInChI=1S/C22H24F6NO4PS/c1-20(29,14-33-34(30,31)32)10-9-19-8-7-18(35-19)6-4-2-3-5-15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h7-8,11-13H,2-3,5,9-10,14,29H2,1H3,(H2,30,31,32)/p-2
InChIKeyMVXAGTSSYWVKLG-UHFFFAOYSA-L
XLogP4.66
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.66
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-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate?
The IUPAC name of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate (CID 159686797) is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate.
What is the SMILES notation for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate?
The canonical SMILES for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate is CC(N)(CCc1ccc(C#CCCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1)COP(=O)([O-])[O-].
What is the InChIKey of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate?
The InChIKey is MVXAGTSSYWVKLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24F6NO4PS/c1-20(29,14-33-34(30,31)32)10-9-19-8-7-18(35-19)6-4-2-3-5-15-11-16(21(23,24)25)13-17(12-15)22(26,27)28/h7-8,11-13H,2-3,5,9-10,14,29H2,1H3,(H2,30,31,32)/p-2.
What are the key properties of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate?
[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate has a molecular weight of 541.45 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] phosphate is sourced from PubChem (CID 159686797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).