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

C22H24F6NO4PS — CID 23031444

IUPAC[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen 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)
InChIKeyMVXAGTSSYWVKLG-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.92
Rot. Bonds9

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

[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 23031444) has the molecular formula C22H24F6NO4PS and a molecular weight of 543.47 g/mol. Its IUPAC name is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
PubChem CID23031444
Molecular FormulaC22H24F6NO4PS
Molecular Weight543.47 g/mol
Exact Mass543.11
IUPAC Name[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen 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)
InChIKeyMVXAGTSSYWVKLG-UHFFFAOYSA-N
XLogP5.92
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate (CID 23031444) is [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen 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] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen 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] dihydrogen phosphate?
The InChIKey is MVXAGTSSYWVKLG-UHFFFAOYSA-N. 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).
What are the key properties of [2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate?
[2-amino-4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 543.47 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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] dihydrogen phosphate is sourced from PubChem (CID 23031444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).