[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid

C21H27F3NO5PS — CID 23031504

IUPAC[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H27F3NO5PS/c1-20(25,12-14-31(27,28)29)11-10-17-8-9-19(32-17)18(26)3-2-13-30-16-6-4-15(5-7-16)21(22,23)24/h4-9H,2-3,10-14,25H2,1H3,(H2,27,28,29)
InChIKeyZKIUELBXQTVMIR-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.03
Rot. Bonds12

About [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid

[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid (PubChem CID 23031504) has the molecular formula C21H27F3NO5PS and a molecular weight of 493.48 g/mol. Its IUPAC name is [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
PubChem CID23031504
Molecular FormulaC21H27F3NO5PS
Molecular Weight493.48 g/mol
Exact Mass493.13
IUPAC Name[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid
SMILESCC(N)(CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1)CCP(=O)(O)O
InChIInChI=1S/C21H27F3NO5PS/c1-20(25,12-14-31(27,28)29)11-10-17-8-9-19(32-17)18(26)3-2-13-30-16-6-4-15(5-7-16)21(22,23)24/h4-9H,2-3,10-14,25H2,1H3,(H2,27,28,29)
InChIKeyZKIUELBXQTVMIR-UHFFFAOYSA-N
XLogP5.03
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.03
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'}

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Related Compounds

[3-amino-5-[5-[4-(4-fluorophenoxy)butanoyl]thiophen-2-yl]-3-methylpentyl]phosphonic acid
CID 18448125
[3-amino-3-methyl-5-[5-[4-(4-methylphenoxy)butanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 23031289
[3-amino-3-methyl-5-[5-[5-(4-methylthiophen-2-yl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448135
[3-amino-3-methyl-5-[5-[5-(3,4,5-trimethoxyphenyl)pentanoyl]thiophen-2-yl]pentyl]phosphonic acid
CID 18448129
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-ethoxyphenyl)pentan-1-one
CID 22279850
3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484767
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 22279678
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The IUPAC name of [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid (CID 23031504) is [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid.
What is the SMILES notation for [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The canonical SMILES for [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid is CC(N)(CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1)CCP(=O)(O)O.
What is the InChIKey of [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
The InChIKey is ZKIUELBXQTVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3NO5PS/c1-20(25,12-14-31(27,28)29)11-10-17-8-9-19(32-17)18(26)3-2-13-30-16-6-4-15(5-7-16)21(22,23)24/h4-9H,2-3,10-14,25H2,1H3,(H2,27,28,29).
What are the key properties of [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid?
[3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid has a molecular weight of 493.48 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-methyl-5-[5-[4-[4-(trifluoromethyl)phenoxy]butanoyl]thiophen-2-yl]pentyl]phosphonic acid is sourced from PubChem (CID 23031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).