(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol

C24H25F3N2O7 — CID 71453231

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25F3N2O7/c25-24(26,27)21-16(10-13-6-8-15(9-7-13)34-12-14-4-2-1-3-5-14)22(29-28-21)36-23-20(33)19(32)18(31)17(11-30)35-23/h1-9,17-20,23,30-33H,10-12H2,(H,28,29)/t17-,18-,19+,20-,23+/m1/s1
InChIKeyPZUKKHAOFDDMDG-MZSWFSNMSA-N
MW510.47 g/mol
LogP1.78
Rot. Bonds8

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 71453231) has the molecular formula C24H25F3N2O7 and a molecular weight of 510.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID71453231
Molecular FormulaC24H25F3N2O7
Molecular Weight510.47 g/mol
Exact Mass510.16
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H25F3N2O7/c25-24(26,27)21-16(10-13-6-8-15(9-7-13)34-12-14-4-2-1-3-5-14)22(29-28-21)36-23-20(33)19(32)18(31)17(11-30)35-23/h1-9,17-20,23,30-33H,10-12H2,(H,28,29)/t17-,18-,19+,20-,23+/m1/s1
InChIKeyPZUKKHAOFDDMDG-MZSWFSNMSA-N
XLogP1.78
TPSA137.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol (CID 71453231) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is PZUKKHAOFDDMDG-MZSWFSNMSA-N. The full InChI is InChI=1S/C24H25F3N2O7/c25-24(26,27)21-16(10-13-6-8-15(9-7-13)34-12-14-4-2-1-3-5-14)22(29-28-21)36-23-20(33)19(32)18(31)17(11-30)35-23/h1-9,17-20,23,30-33H,10-12H2,(H,28,29)/t17-,18-,19+,20-,23+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 510.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[(4-phenylmethoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 71453231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).