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

C24H32F3N3O13 — CID 99650866

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-/m1/s1
InChIKeyNPJHSWNPVIJJGQ-DIRFOBEPSA-N
MW627.52 g/mol
LogP-3.40
Rot. Bonds11

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

4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide (PubChem CID 99650866) 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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide
PubChem CID99650866
Molecular FormulaC24H32F3N3O13
Molecular Weight627.52 g/mol
Exact Mass627.19
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-/m1/s1
InChIKeyNPJHSWNPVIJJGQ-DIRFOBEPSA-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide with MolForge

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Related Compounds

N-[1,3-bis[[(2S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy]propan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 44717733
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
N-[1,3-bis[[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-2-tritiopropan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 11061385
N-[5-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(2-oxoethylamino)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 140825093
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethoxy]oxane-2,3,4-triol
CID 156616402
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 100939346
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
CID 10513097
1,3-bis[[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy]propan-2-yl 4-benzoylbenzoate
CID 101192899
N,N'-bis[1,3-bis[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]propan-2-yl]butanediamide
CID 72702466
4-(3-fluorooxetan-3-yl)-N-propan-2-ylbenzamide
CID 170761926
3-(4-ethylphenyl)-3-(trifluoromethyl)diazirine
CID 123482396
1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]ethanone
CID 140794308

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide (CID 99650866) is 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
The InChIKey is NPJHSWNPVIJJGQ-DIRFOBEPSA-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-/m1/s1.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide?
4-[3-(trifluoromethyl)diazirin-3-yl]-N-[1-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-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-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]benzamide is sourced from PubChem (CID 99650866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).