2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide

C23H28F4N4O5S — CID 175786220

About 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide (PubChem CID 175786220) has the molecular formula C23H28F4N4O5S and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide
• PubChem CID: 175786220
• Molecular Formula: C23H28F4N4O5S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide
• SMILES: CN(CC1(F)CCCC1)C(=O)CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C23H28F4N4O5S/c1-30(11-23(27)4-2-3-5-23)17(33)10-37-22-21(35)19(20(34)16(9-32)36-22)31-8-15(28-29-31)12-6-13(24)18(26)14(25)7-12/h6-8,16,19-22,32,34-35H,2-5,9-11H2,1H3/t16-,19+,20+,21-,22+/m1/s1
• InChIKey: OTQWXROZJSQLIG-UGTAXJHQSA-N
• XLogP: 1.82
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide?

The IUPAC name of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide (CID 175786220) is 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide.

What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide?

The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide is CN(CC1(F)CCCC1)C(=O)CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide?

The InChIKey is OTQWXROZJSQLIG-UGTAXJHQSA-N. The full InChI is InChI=1S/C23H28F4N4O5S/c1-30(11-23(27)4-2-3-5-23)17(33)10-37-22-21(35)19(20(34)16(9-32)36-22)31-8-15(28-29-31)12-6-13(24)18(26)14(25)7-12/h6-8,16,19-22,32,34-35H,2-5,9-11H2,1H3/t16-,19+,20+,21-,22+/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide?

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide has a molecular weight of 548.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-[(1-fluorocyclopentyl)methyl]-N-methylacetamide is sourced from PubChem (CID 175786220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).