(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

C18H20F3NO3S — CID 26006910

IUPAC(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESCc1ccc([C@@](O)(CC(=O)NCCSCc2ccccc2)C(F)(F)F)o1
InChIInChI=1S/C18H20F3NO3S/c1-13-7-8-15(25-13)17(24,18(19,20)21)11-16(23)22-9-10-26-12-14-5-3-2-4-6-14/h2-8,24H,9-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyJOKXWKYUUPPGKG-KRWDZBQOSA-N
MW387.42 g/mol
LogP3.78
Rot. Bonds8

About (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (PubChem CID 26006910) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
PubChem CID26006910
Molecular FormulaC18H20F3NO3S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESCc1ccc([C@@](O)(CC(=O)NCCSCc2ccccc2)C(F)(F)F)o1
InChIInChI=1S/C18H20F3NO3S/c1-13-7-8-15(25-13)17(24,18(19,20)21)11-16(23)22-9-10-26-12-14-5-3-2-4-6-14/h2-8,24H,9-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyJOKXWKYUUPPGKG-KRWDZBQOSA-N
XLogP3.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.78
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 (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The IUPAC name of (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (CID 26006910) is (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.
What is the SMILES notation for (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The canonical SMILES for (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is Cc1ccc([C@@](O)(CC(=O)NCCSCc2ccccc2)C(F)(F)F)o1.
What is the InChIKey of (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The InChIKey is JOKXWKYUUPPGKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-13-7-8-15(25-13)17(24,18(19,20)21)11-16(23)22-9-10-26-12-14-5-3-2-4-6-14/h2-8,24H,9-12H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
(3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide has a molecular weight of 387.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-benzylsulfanylethyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is sourced from PubChem (CID 26006910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).