[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

C18H22F3NO5 — CID 135019005

IUPAC[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C18H22F3NO5/c1-11-15(25-10-13-7-5-4-6-8-13)17(3,22-16(24)18(19,20)21)9-14(26-11)27-12(2)23/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)/t11?,14-,15+,17+/m0/s1
InChIKeyIWRMJNRRIZIDTB-NKBVYPNQSA-N
MW389.37 g/mol
LogP2.71
Rot. Bonds5

About [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (PubChem CID 135019005) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
PubChem CID135019005
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1
InChIInChI=1S/C18H22F3NO5/c1-11-15(25-10-13-7-5-4-6-8-13)17(3,22-16(24)18(19,20)21)9-14(26-11)27-12(2)23/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)/t11?,14-,15+,17+/m0/s1
InChIKeyIWRMJNRRIZIDTB-NKBVYPNQSA-N
XLogP2.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The IUPAC name of [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (CID 135019005) is [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The canonical SMILES for [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is CC(=O)O[C@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OCc2ccccc2)C(C)O1.
What is the InChIKey of [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The InChIKey is IWRMJNRRIZIDTB-NKBVYPNQSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-11-15(25-10-13-7-5-4-6-8-13)17(3,22-16(24)18(19,20)21)9-14(26-11)27-12(2)23/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)/t11?,14-,15+,17+/m0/s1.
What are the key properties of [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
[(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate has a molecular weight of 389.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4,6-dimethyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 135019005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).