[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C21H18F3NO4S — CID 2398481

IUPAC[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18F3NO4S/c1-30-10-9-17(25-18(26)15-7-2-3-8-16(15)19(25)27)20(28)29-12-13-5-4-6-14(11-13)21(22,23)24/h2-8,11,17H,9-10,12H2,1H3/t17-/m0/s1
InChIKeyTYCKBBXQIWKHQY-KRWDZBQOSA-N
MW437.44 g/mol
LogP4.17
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 2398481) has the molecular formula C21H18F3NO4S and a molecular weight of 437.44 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID2398481
Molecular FormulaC21H18F3NO4S
Molecular Weight437.44 g/mol
Exact Mass437.09
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18F3NO4S/c1-30-10-9-17(25-18(26)15-7-2-3-8-16(15)19(25)27)20(28)29-12-13-5-4-6-14(11-13)21(22,23)24/h2-8,11,17H,9-10,12H2,1H3/t17-/m0/s1
InChIKeyTYCKBBXQIWKHQY-KRWDZBQOSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 2398481) is [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@@H](C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is TYCKBBXQIWKHQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3NO4S/c1-30-10-9-17(25-18(26)15-7-2-3-8-16(15)19(25)27)20(28)29-12-13-5-4-6-14(11-13)21(22,23)24/h2-8,11,17H,9-10,12H2,1H3/t17-/m0/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 437.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2398481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).