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

C21H26F3NO2S — CID 22279936

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H26F3NO2S/c1-20(25,14-26)12-11-17-9-10-19(28-17)18(27)8-3-2-5-15-6-4-7-16(13-15)21(22,23)24/h4,6-7,9-10,13,26H,2-3,5,8,11-12,14,25H2,1H3
InChIKeyZAACDTSCYTXYEB-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.00
Rot. Bonds10

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

1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 22279936) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID22279936
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H26F3NO2S/c1-20(25,14-26)12-11-17-9-10-19(28-17)18(27)8-3-2-5-15-6-4-7-16(13-15)21(22,23)24/h4,6-7,9-10,13,26H,2-3,5,8,11-12,14,25H2,1H3
InChIKeyZAACDTSCYTXYEB-UHFFFAOYSA-N
XLogP5.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one (CID 22279936) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is ZAACDTSCYTXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-20(25,14-26)12-11-17-9-10-19(28-17)18(27)8-3-2-5-15-6-4-7-16(13-15)21(22,23)24/h4,6-7,9-10,13,26H,2-3,5,8,11-12,14,25H2,1H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 413.51 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-[3-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 22279936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).