(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid

C28H28F6N2O10S — CID 42625866

IUPAC(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)C4CC4c4ccc(C(F)(F)F)cc4)CC3)c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H28F6N2O10S/c29-27(30,31)14-3-1-13(2-4-14)18-12-19(18)24(40)35-5-7-36(8-6-35)47(43,44)17-10-15(28(32,33)34)9-16(11-17)45-26-22(39)20(37)21(38)23(46-26)25(41)42/h1-4,9-11,18-23,26,37-39H,5-8,12H2,(H,41,42)/t18?,19?,20-,21-,22-,23+,26?/m1/s1
InChIKeyYTQOKPFHKPRFSU-KSSQLDMYSA-N
MW698.59 g/mol
LogP1.63
Rot. Bonds7

About (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid

(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid (PubChem CID 42625866) has the molecular formula C28H28F6N2O10S and a molecular weight of 698.59 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid
PubChem CID42625866
Molecular FormulaC28H28F6N2O10S
Molecular Weight698.59 g/mol
Exact Mass698.14
IUPAC Name(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)C4CC4c4ccc(C(F)(F)F)cc4)CC3)c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H28F6N2O10S/c29-27(30,31)14-3-1-13(2-4-14)18-12-19(18)24(40)35-5-7-36(8-6-35)47(43,44)17-10-15(28(32,33)34)9-16(11-17)45-26-22(39)20(37)21(38)23(46-26)25(41)42/h1-4,9-11,18-23,26,37-39H,5-8,12H2,(H,41,42)/t18?,19?,20-,21-,22-,23+,26?/m1/s1
InChIKeyYTQOKPFHKPRFSU-KSSQLDMYSA-N
XLogP1.63
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.59
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid (CID 42625866) is (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)C4CC4c4ccc(C(F)(F)F)cc4)CC3)c2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid?
The InChIKey is YTQOKPFHKPRFSU-KSSQLDMYSA-N. The full InChI is InChI=1S/C28H28F6N2O10S/c29-27(30,31)14-3-1-13(2-4-14)18-12-19(18)24(40)35-5-7-36(8-6-35)47(43,44)17-10-15(28(32,33)34)9-16(11-17)45-26-22(39)20(37)21(38)23(46-26)25(41)42/h1-4,9-11,18-23,26,37-39H,5-8,12H2,(H,41,42)/t18?,19?,20-,21-,22-,23+,26?/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid?
(2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid has a molecular weight of 698.59 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3,4,5-trihydroxy-6-[3-(trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 42625866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).