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

C24H32F3N3O13 — CID 44717733

IUPACN-[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
SMILESO=C(NC(COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)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-IWUSFQELSA-N
MW627.52 g/mol
LogP-3.40
Rot. Bonds11

About 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

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 (PubChem CID 44717733) has the molecular formula C24H32F3N3O13 and a molecular weight of 627.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID44717733
Molecular FormulaC24H32F3N3O13
Molecular Weight627.52 g/mol
Exact Mass627.19
IUPAC NameN-[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
SMILESO=C(NC(COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)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-IWUSFQELSA-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 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 with MolForge

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Related Compounds

1,3-DI(N-Propyloxy-A-mannopyranosyl)-carbomyl 5-methyazido-benzene
CID 5288155
N-[3-benzamido-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl]benzamide
CID 76318036
3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 127048546
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-2-fluorobenzamide
CID 137439790
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-4-fluorobenzamide
CID 137439793
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-fluorobenzamide
CID 137439826
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]benzamide
CID 137439858
2-N-(4-(1-azitrifluoroethyl)benzoyl)-1,3-bis-(mannos-4-yloxy)-2-propylamine
CID 122117
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-methylbenzamide
CID 23727201
BzNH(-3d)Gal(b1-4)GlcNAc
CID 118714730
4-phenyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 127050129
BzNH(-3d)Gal(b1-4)b-GlcNAc
CID 72199541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC(COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)COC1[C@H](CO)OC(O)[C@H](O)[C@@H]1O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 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?
The InChIKey is NPJHSWNPVIJJGQ-IWUSFQELSA-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 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?
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 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 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 is sourced from PubChem (CID 44717733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).