[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H24F3NO3S — CID 10597935

IUPAC[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1nccs1
InChIInChI=1S/C20H24F3NO3S/c1-3-4-5-9-12-16(17-24-13-14-28-17)27-18(25)19(26-2,20(21,22)23)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,3-5,9,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyHARKTYCFVBDISY-APWZRJJASA-N
MW415.48 g/mol
LogP5.80
Rot. Bonds10

About [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10597935) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10597935
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1nccs1
InChIInChI=1S/C20H24F3NO3S/c1-3-4-5-9-12-16(17-24-13-14-28-17)27-18(25)19(26-2,20(21,22)23)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,3-5,9,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyHARKTYCFVBDISY-APWZRJJASA-N
XLogP5.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10693883
[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10575830
[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10691613
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate
CID 10684418
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10597935) is [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1nccs1.
What is the InChIKey of [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is HARKTYCFVBDISY-APWZRJJASA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-3-4-5-9-12-16(17-24-13-14-28-17)27-18(25)19(26-2,20(21,22)23)15-10-7-6-8-11-15/h6-8,10-11,13-14,16H,3-5,9,12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 415.48 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10597935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).