(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C27H31F3N2O6 — CID 142823019

IUPAC(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2c(OC3CC(O)[C@H](O)C(CO)O3)nn(Cc3ccc(OC)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N2O6/c1-3-16-4-6-17(7-5-16)12-20-25(27(28,29)30)32(14-18-8-10-19(36-2)11-9-18)31-26(20)38-23-13-21(34)24(35)22(15-33)37-23/h4-11,21-24,33-35H,3,12-15H2,1-2H3/t21?,22?,23?,24-/m0/s1
InChIKeyOVDOGMJLWALQAI-GVWQBGCGSA-N
MW536.55 g/mol
LogP3.32
Rot. Bonds9

About (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 142823019) has the molecular formula C27H31F3N2O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID142823019
Molecular FormulaC27H31F3N2O6
Molecular Weight536.55 g/mol
Exact Mass536.21
IUPAC Name(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCc1ccc(Cc2c(OC3CC(O)[C@H](O)C(CO)O3)nn(Cc3ccc(OC)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N2O6/c1-3-16-4-6-17(7-5-16)12-20-25(27(28,29)30)32(14-18-8-10-19(36-2)11-9-18)31-26(20)38-23-13-21(34)24(35)22(15-33)37-23/h4-11,21-24,33-35H,3,12-15H2,1-2H3/t21?,22?,23?,24-/m0/s1
InChIKeyOVDOGMJLWALQAI-GVWQBGCGSA-N
XLogP3.32
TPSA106.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 162157522
(2S,3R,4S,5S,6R)-2-[1-cyclopentyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10228778
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904699
[(2R,3S,4R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl methyl carbonate
CID 142823033
(2R,3R,4S,5S,6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696070
(6R)-2-[1-(1,3-difluoropropan-2-yl)-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)thiane-3,4,5-triol
CID 11168471
[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate
CID 162549481
ethane;2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4-diol
CID 164565492
[4-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-methylcarbamate;ethane
CID 164565475
ethane;(2R,3R,4R,6S)-2-(hydroxymethyl)-6-(6-methylnaphthalen-2-yl)oxyoxane-3,4-diol
CID 142969500
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 142823019) is (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is CCc1ccc(Cc2c(OC3CC(O)[C@H](O)C(CO)O3)nn(Cc3ccc(OC)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is OVDOGMJLWALQAI-GVWQBGCGSA-N. The full InChI is InChI=1S/C27H31F3N2O6/c1-3-16-4-6-17(7-5-16)12-20-25(27(28,29)30)32(14-18-8-10-19(36-2)11-9-18)31-26(20)38-23-13-21(34)24(35)22(15-33)37-23/h4-11,21-24,33-35H,3,12-15H2,1-2H3/t21?,22?,23?,24-/m0/s1.
What are the key properties of (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 536.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 142823019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).