(2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C27H27F3N2O4 — CID 178007484

About (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 178007484) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
• PubChem CID: 178007484
• Molecular Formula: C27H27F3N2O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
• SMILES: C=C(C)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
• InChI: InChI=1S/C27H27F3N2O4/c1-16(2)17-6-8-18(9-7-17)19-10-12-20(13-11-19)35-15-22-26(34)25(33)21(14-36-22)31-24-5-3-4-23(32-24)27(28,29)30/h3-13,21-22,25-26,33-34H,1,14-15H2,2H3,(H,31,32)/t21-,22+,25+,26-/m0/s1
• InChIKey: AGLPMIHHBYMEAE-VNRZQXBUSA-N
• XLogP: 4.78
• TPSA: 83.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 178007484) is (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is C=C(C)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Nc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.

What is the InChIKey of (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

The InChIKey is AGLPMIHHBYMEAE-VNRZQXBUSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-16(2)17-6-8-18(9-7-17)19-10-12-20(13-11-19)35-15-22-26(34)25(33)21(14-36-22)31-24-5-3-4-23(32-24)27(28,29)30/h3-13,21-22,25-26,33-34H,1,14-15H2,2H3,(H,31,32)/t21-,22+,25+,26-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 500.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[[4-(4-prop-1-en-2-ylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 178007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).