N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

C12H20F3NO6 — CID 139295327

IUPACN-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N(CC(F)(F)F)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20F3NO6/c1-2-3-7(18)16(5-12(13,14)15)8-10(20)9(19)6(4-17)22-11(8)21/h6,8-11,17,19-21H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1
InChIKeyNRLKMZGQCFXEGX-FFLVSVRWSA-N
MW331.29 g/mol
LogP-1.02
Rot. Bonds5

About N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (PubChem CID 139295327) has the molecular formula C12H20F3NO6 and a molecular weight of 331.29 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
PubChem CID139295327
Molecular FormulaC12H20F3NO6
Molecular Weight331.29 g/mol
Exact Mass331.12
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)N(CC(F)(F)F)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20F3NO6/c1-2-3-7(18)16(5-12(13,14)15)8-10(20)9(19)6(4-17)22-11(8)21/h6,8-11,17,19-21H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1
InChIKeyNRLKMZGQCFXEGX-FFLVSVRWSA-N
XLogP-1.02
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (CID 139295327) is N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is CCCC(=O)N(CC(F)(F)F)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The InChIKey is NRLKMZGQCFXEGX-FFLVSVRWSA-N. The full InChI is InChI=1S/C12H20F3NO6/c1-2-3-7(18)16(5-12(13,14)15)8-10(20)9(19)6(4-17)22-11(8)21/h6,8-11,17,19-21H,2-5H2,1H3/t6-,8-,9-,10-,11?/m1/s1.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide has a molecular weight of 331.29 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 139295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).