[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate

C27H29F3N2O8 — CID 70904610

IUPAC[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
SMILESCCc1ccc(Cc2c(O[C@@H]3OC(COC(=O)CO)[C@@H](O)C(O)[C@H]3O)nn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O8/c1-2-15-8-10-16(11-9-15)12-18-24(27(28,29)30)32(17-6-4-3-5-7-17)31-25(18)40-26-23(37)22(36)21(35)19(39-26)14-38-20(34)13-33/h3-11,19,21-23,26,33,35-37H,2,12-14H2,1H3/t19?,21-,22?,23-,26+/m1/s1
InChIKeyJXWRMLLIHBFXRL-VWKDKRPNSA-N
MW566.53 g/mol
LogP1.77
Rot. Bonds9

About [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate

[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate (PubChem CID 70904610) has the molecular formula C27H29F3N2O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
PubChem CID70904610
Molecular FormulaC27H29F3N2O8
Molecular Weight566.53 g/mol
Exact Mass566.19
IUPAC Name[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
SMILESCCc1ccc(Cc2c(O[C@@H]3OC(COC(=O)CO)[C@@H](O)C(O)[C@H]3O)nn(-c3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N2O8/c1-2-15-8-10-16(11-9-15)12-18-24(27(28,29)30)32(17-6-4-3-5-7-17)31-25(18)40-26-23(37)22(36)21(35)19(39-26)14-38-20(34)13-33/h3-11,19,21-23,26,33,35-37H,2,12-14H2,1H3/t19?,21-,22?,23-,26+/m1/s1
InChIKeyJXWRMLLIHBFXRL-VWKDKRPNSA-N
XLogP1.77
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate?
The IUPAC name of [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate (CID 70904610) is [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate.
What is the SMILES notation for [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate?
The canonical SMILES for [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate is CCc1ccc(Cc2c(O[C@@H]3OC(COC(=O)CO)[C@@H](O)C(O)[C@H]3O)nn(-c3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate?
The InChIKey is JXWRMLLIHBFXRL-VWKDKRPNSA-N. The full InChI is InChI=1S/C27H29F3N2O8/c1-2-15-8-10-16(11-9-15)12-18-24(27(28,29)30)32(17-6-4-3-5-7-17)31-25(18)40-26-23(37)22(36)21(35)19(39-26)14-38-20(34)13-33/h3-11,19,21-23,26,33,35-37H,2,12-14H2,1H3/t19?,21-,22?,23-,26+/m1/s1.
What are the key properties of [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate?
[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate has a molecular weight of 566.53 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate is sourced from PubChem (CID 70904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).