4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide

C24H32F3N3O13 — CID 125121565

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide
SMILESO=C(NC(CO[C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@H]1CO)CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@H]1CO)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)10-3-1-9(2-4-10)20(37)28-11(7-40-18-12(5-31)42-21(38)16(35)14(18)33)8-41-19-13(6-32)43-22(39)17(36)15(19)34/h1-4,11-19,21-22,31-36,38-39H,5-8H2,(H,28,37)/t11?,12-,13-,14-,15+,16+,17-,18+,19+,21+,22+/m0/s1
InChIKeyNPJHSWNPVIJJGQ-MWZXAOSHSA-N
MW627.52 g/mol
LogP-3.40
Rot. Bonds11

About 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide

4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide (PubChem CID 125121565) has the molecular formula C24H32F3N3O13 and a molecular weight of 627.52 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide
PubChem CID125121565
Molecular FormulaC24H32F3N3O13
Molecular Weight627.52 g/mol
Exact Mass627.19
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide
SMILESO=C(NC(CO[C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@H]1CO)CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@H]1CO)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)10-3-1-9(2-4-10)20(37)28-11(7-40-18-12(5-31)42-21(38)16(35)14(18)33)8-41-19-13(6-32)43-22(39)17(36)15(19)34/h1-4,11-19,21-22,31-36,38-39H,5-8H2,(H,28,37)/t11?,12-,13-,14-,15+,16+,17-,18+,19+,21+,22+/m0/s1
InChIKeyNPJHSWNPVIJJGQ-MWZXAOSHSA-N
XLogP-3.40
TPSA252.58 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.52
LogP ≤ 5-3.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
The IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide (CID 125121565) is 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide.
What is the SMILES notation for 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
The canonical SMILES for 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide is O=C(NC(CO[C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@H]1CO)CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@H]1CO)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
The InChIKey is NPJHSWNPVIJJGQ-MWZXAOSHSA-N. The full InChI is InChI=1S/C24H32F3N3O13/c25-24(26,27)23(29-30-23)10-3-1-9(2-4-10)20(37)28-11(7-40-18-12(5-31)42-21(38)16(35)14(18)33)8-41-19-13(6-32)43-22(39)17(36)15(19)34/h1-4,11-19,21-22,31-36,38-39H,5-8H2,(H,28,37)/t11?,12-,13-,14-,15+,16+,17-,18+,19+,21+,22+/m0/s1.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide has a molecular weight of 627.52 g/mol, XLogP of -3.40, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2S,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide is sourced from PubChem (CID 125121565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).