1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one

C20H24F3NO3S — CID 22279744

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H24F3NO3S/c1-19(24,13-25)11-10-16-8-9-18(28-16)17(26)3-2-12-27-15-6-4-14(5-7-15)20(21,22)23/h4-9,25H,2-3,10-13,24H2,1H3
InChIKeyOOPIHQLFBUPVAD-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.45
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one (PubChem CID 22279744) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one
PubChem CID22279744
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C20H24F3NO3S/c1-19(24,13-25)11-10-16-8-9-18(28-16)17(26)3-2-12-27-15-6-4-14(5-7-15)20(21,22)23/h4-9,25H,2-3,10-13,24H2,1H3
InChIKeyOOPIHQLFBUPVAD-UHFFFAOYSA-N
XLogP4.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one (CID 22279744) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCOc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one?
The InChIKey is OOPIHQLFBUPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-19(24,13-25)11-10-16-8-9-18(28-16)17(26)3-2-12-27-15-6-4-14(5-7-15)20(21,22)23/h4-9,25H,2-3,10-13,24H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one has a molecular weight of 415.48 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one is sourced from PubChem (CID 22279744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).