(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

C24H31F3N2O6 — CID 10228778

About (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

(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 (PubChem CID 10228778) has the molecular formula C24H31F3N2O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10228778
• Molecular Formula: C24H31F3N2O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.21
• IUPAC Name: (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
• SMILES: CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCCC3)c2C(F)(F)F)cc1
• InChI: InChI=1S/C24H31F3N2O6/c1-2-13-7-9-14(10-8-13)11-16-21(24(25,26)27)29(15-5-3-4-6-15)28-22(16)35-23-20(33)19(32)18(31)17(12-30)34-23/h7-10,15,17-20,23,30-33H,2-6,11-12H2,1H3/t17-,18-,19+,20-,23+/m1/s1
• InChIKey: KGAQTJOOQCUEDL-MZSWFSNMSA-N
• XLogP: 2.35
• TPSA: 117.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C3CCCC3)c2C(F)(F)F)cc1.

What is the InChIKey of (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?

The InChIKey is KGAQTJOOQCUEDL-MZSWFSNMSA-N. The full InChI is InChI=1S/C24H31F3N2O6/c1-2-13-7-9-14(10-8-13)11-16-21(24(25,26)27)29(15-5-3-4-6-15)28-22(16)35-23-20(33)19(32)18(31)17(12-30)34-23/h7-10,15,17-20,23,30-33H,2-6,11-12H2,1H3/t17-,18-,19+,20-,23+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 500.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10228778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).