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

C21H19F3N2O6 — CID 127048546

IUPAC3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESN#Cc1ccc(-c2cc(C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1
InChIKeyCOPQJIWLCNSFTH-PCMBYBMQSA-N
MW452.39 g/mol
LogP0.77
Rot. Bonds4

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

3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 127048546) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID127048546
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESN#Cc1ccc(-c2cc(C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1
InChIKeyCOPQJIWLCNSFTH-PCMBYBMQSA-N
XLogP0.77
TPSA143.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 127048546) is 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is N#Cc1ccc(-c2cc(C(=O)N[C@H]3C(O)O[C@H](CO)[C@@H](O)[C@@H]3O)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is COPQJIWLCNSFTH-PCMBYBMQSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1.
What are the key properties of 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 452.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-5-(trifluoromethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 127048546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).