[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

C20H23F3NO4PS — CID 66672859

IUPAC[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO4PS/c1-20(24,13-28-29(25,26)27)12-11-16-9-8-15(30-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10H,2-3,5,11-13,24H2,1H3,(H2,25,26,27)
InChIKeyNRFZIRFGJBZHED-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.30
Rot. Bonds9

About [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate

[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 66672859) has the molecular formula C20H23F3NO4PS and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
PubChem CID66672859
Molecular FormulaC20H23F3NO4PS
Molecular Weight461.44 g/mol
Exact Mass461.10
IUPAC Name[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
SMILESCC(N)(CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1)COP(=O)(O)O
InChIInChI=1S/C20H23F3NO4PS/c1-20(24,13-28-29(25,26)27)12-11-16-9-8-15(30-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10H,2-3,5,11-13,24H2,1H3,(H2,25,26,27)
InChIKeyNRFZIRFGJBZHED-UHFFFAOYSA-N
XLogP4.30
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 66672859) is [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCCCc2ccc(F)c(F)c2F)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is NRFZIRFGJBZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO4PS/c1-20(24,13-28-29(25,26)27)12-11-16-9-8-15(30-16)6-4-2-3-5-14-7-10-17(21)19(23)18(14)22/h7-10H,2-3,5,11-13,24H2,1H3,(H2,25,26,27).
What are the key properties of [2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 461.44 g/mol, XLogP of 4.30, 9 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-[5-(2,3,4-trifluorophenyl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 66672859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).