(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid

C14H16F3NO6 — CID 100995327

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid
SMILESCc1cc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO6/c1-5-4-6(2-3-7(5)14(15,16)17)18-12-10(21)8(19)9(20)11(24-12)13(22)23/h2-4,8-12,18-21H,1H3,(H,22,23)/t8-,9-,10+,11-,12+/m0/s1
InChIKeyDAAFGIAYXFMMBZ-HHHUOAJASA-N
MW351.28 g/mol
LogP0.32
Rot. Bonds3

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid (PubChem CID 100995327) has the molecular formula C14H16F3NO6 and a molecular weight of 351.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid
PubChem CID100995327
Molecular FormulaC14H16F3NO6
Molecular Weight351.28 g/mol
Exact Mass351.09
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid
SMILESCc1cc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO6/c1-5-4-6(2-3-7(5)14(15,16)17)18-12-10(21)8(19)9(20)11(24-12)13(22)23/h2-4,8-12,18-21H,1H3,(H,22,23)/t8-,9-,10+,11-,12+/m0/s1
InChIKeyDAAFGIAYXFMMBZ-HHHUOAJASA-N
XLogP0.32
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid (CID 100995327) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid is Cc1cc(N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ccc1C(F)(F)F.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid?
The InChIKey is DAAFGIAYXFMMBZ-HHHUOAJASA-N. The full InChI is InChI=1S/C14H16F3NO6/c1-5-4-6(2-3-7(5)14(15,16)17)18-12-10(21)8(19)9(20)11(24-12)13(22)23/h2-4,8-12,18-21H,1H3,(H,22,23)/t8-,9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid has a molecular weight of 351.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-methyl-4-(trifluoromethyl)anilino]oxane-2-carboxylic acid is sourced from PubChem (CID 100995327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).