(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide

C15H18F3N3O3 — CID 97108887

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide
SMILESCc1ccc([C@@](O)(CC(=O)N[C@@H](C)c2cnn(C)c2)C(F)(F)F)o1
InChIInChI=1S/C15H18F3N3O3/c1-9-4-5-12(24-9)14(23,15(16,17)18)6-13(22)20-10(2)11-7-19-21(3)8-11/h4-5,7-8,10,23H,6H2,1-3H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyBJEUEJJDAXURKL-HZMBPMFUSA-N
MW345.32 g/mol
LogP2.34
Rot. Bonds5

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide

(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide (PubChem CID 97108887) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide
PubChem CID97108887
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide
SMILESCc1ccc([C@@](O)(CC(=O)N[C@@H](C)c2cnn(C)c2)C(F)(F)F)o1
InChIInChI=1S/C15H18F3N3O3/c1-9-4-5-12(24-9)14(23,15(16,17)18)6-13(22)20-10(2)11-7-19-21(3)8-11/h4-5,7-8,10,23H,6H2,1-3H3,(H,20,22)/t10-,14-/m0/s1
InChIKeyBJEUEJJDAXURKL-HZMBPMFUSA-N
XLogP2.34
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide (CID 97108887) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide is Cc1ccc([C@@](O)(CC(=O)N[C@@H](C)c2cnn(C)c2)C(F)(F)F)o1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
The InChIKey is BJEUEJJDAXURKL-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-9-4-5-12(24-9)14(23,15(16,17)18)6-13(22)20-10(2)11-7-19-21(3)8-11/h4-5,7-8,10,23H,6H2,1-3H3,(H,20,22)/t10-,14-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide has a molecular weight of 345.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 97108887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).