(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide

C13H16F3NO3 — CID 121376746

IUPAC(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide
SMILESC[C@](O)(C[C@@H](O)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-12(20,7-10(18)13(14,15)16)11(19)17-8-9-5-3-2-4-6-9/h2-6,10,18,20H,7-8H2,1H3,(H,17,19)/t10-,12+/m1/s1
InChIKeyXNGGICMDMWBYBC-PWSUYJOCSA-N
MW291.27 g/mol
LogP1.37
Rot. Bonds5

About (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide

(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide (PubChem CID 121376746) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide
PubChem CID121376746
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide
SMILESC[C@](O)(C[C@@H](O)C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-12(20,7-10(18)13(14,15)16)11(19)17-8-9-5-3-2-4-6-9/h2-6,10,18,20H,7-8H2,1H3,(H,17,19)/t10-,12+/m1/s1
InChIKeyXNGGICMDMWBYBC-PWSUYJOCSA-N
XLogP1.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide
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N-benzyl-2-methyl-2-(methylamino)propanamide
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2-methyl-2-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
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methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
N-benzyl-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 4525398
8-(benzylamino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 159927010
N-benzyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
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1-benzyl-3-[(3R)-3-hydroxy-4,4-dimethylpentyl]urea
CID 95984730

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide?
The IUPAC name of (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide (CID 121376746) is (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide.
What is the SMILES notation for (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide?
The canonical SMILES for (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide is C[C@](O)(C[C@@H](O)C(F)(F)F)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide?
The InChIKey is XNGGICMDMWBYBC-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(20,7-10(18)13(14,15)16)11(19)17-8-9-5-3-2-4-6-9/h2-6,10,18,20H,7-8H2,1H3,(H,17,19)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide?
(2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide has a molecular weight of 291.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-5,5,5-trifluoro-2,4-dihydroxy-2-methylpentanamide is sourced from PubChem (CID 121376746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).