[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate

C19H19F3N4O8 — CID 21177242

IUPAC[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C19H19F3N4O8/c1-8(27)32-13-7-31-17(16(34-10(3)29)15(13)33-9(2)28)26-12-6-4-5-11(14(12)24-25-26)23-18(30)19(20,21)22/h4-6,13,15-17H,7H2,1-3H3,(H,23,30)/t13-,15+,16-,17?/m1/s1
InChIKeyVWRHWEAGFVUFRA-FGKSTEJMSA-N
MW488.38 g/mol
LogP1.26
Rot. Bonds5

About [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate (PubChem CID 21177242) has the molecular formula C19H19F3N4O8 and a molecular weight of 488.38 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate
PubChem CID21177242
Molecular FormulaC19H19F3N4O8
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Name[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C19H19F3N4O8/c1-8(27)32-13-7-31-17(16(34-10(3)29)15(13)33-9(2)28)26-12-6-4-5-11(14(12)24-25-26)23-18(30)19(20,21)22/h4-6,13,15-17H,7H2,1-3H3,(H,23,30)/t13-,15+,16-,17?/m1/s1
InChIKeyVWRHWEAGFVUFRA-FGKSTEJMSA-N
XLogP1.26
TPSA147.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate (CID 21177242) is [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)COC(n2nnc3c(NC(=O)C(F)(F)F)cccc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate?
The InChIKey is VWRHWEAGFVUFRA-FGKSTEJMSA-N. The full InChI is InChI=1S/C19H19F3N4O8/c1-8(27)32-13-7-31-17(16(34-10(3)29)15(13)33-9(2)28)26-12-6-4-5-11(14(12)24-25-26)23-18(30)19(20,21)22/h4-6,13,15-17H,7H2,1-3H3,(H,23,30)/t13-,15+,16-,17?/m1/s1.
What are the key properties of [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate has a molecular weight of 488.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-diacetyloxy-6-[4-[(2,2,2-trifluoroacetyl)amino]benzotriazol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 21177242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).