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

C21H22F3NO7 — CID 57413865

IUPACN-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO7/c1-25-19(30)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(29)17(28)16(27)15(9-26)32-20/h2-8,15-18,20,26-29H,9H2,1H3,(H,25,30)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyKZDHHZMMBYAYEG-JGLNRKDHSA-N
MW457.40 g/mol
LogP0.91
Rot. Bonds5

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

N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (PubChem CID 57413865) has the molecular formula C21H22F3NO7 and a molecular weight of 457.40 g/mol. Its IUPAC name is N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
PubChem CID57413865
Molecular FormulaC21H22F3NO7
Molecular Weight457.40 g/mol
Exact Mass457.13
IUPAC NameN-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H22F3NO7/c1-25-19(30)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(29)17(28)16(27)15(9-26)32-20/h2-8,15-18,20,26-29H,9H2,1H3,(H,25,30)/t15-,16-,17+,18+,20+/m1/s1
InChIKeyKZDHHZMMBYAYEG-JGLNRKDHSA-N
XLogP0.91
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The IUPAC name of N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide (CID 57413865) is N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide.
What is the SMILES notation for N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The canonical SMILES for N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
The InChIKey is KZDHHZMMBYAYEG-JGLNRKDHSA-N. The full InChI is InChI=1S/C21H22F3NO7/c1-25-19(30)12-4-2-3-10(7-12)11-5-6-14(13(8-11)21(22,23)24)31-20-18(29)17(28)16(27)15(9-26)32-20/h2-8,15-18,20,26-29H,9H2,1H3,(H,25,30)/t15-,16-,17+,18+,20+/m1/s1.
What are the key properties of N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide?
N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide has a molecular weight of 457.40 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide is sourced from PubChem (CID 57413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).