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

C27H30F3N5O7S — CID 170451366

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide (PubChem CID 170451366) has the molecular formula C27H30F3N5O7S and a molecular weight of 625.63 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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide.

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide
• PubChem CID: 170451366
• Molecular Formula: C27H30F3N5O7S
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.18
• 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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide
• SMILES: CN(C(=O)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1)c1cccnc1
• InChI: InChI=1S/C27H30F3N5O7S/c1-34(15-3-2-6-31-11-15)25(39)24(27(40)4-7-41-8-5-27)43-26-23(38)21(22(37)19(13-36)42-26)35-12-18(32-33-35)14-9-16(28)20(30)17(29)10-14/h2-3,6,9-12,19,21-24,26,36-38,40H,4-5,7-8,13H2,1H3/t19-,21+,22+,23-,24?,26+/m1/s1
• InChIKey: MBSOFEXSCGTYOI-SUPTXTRLSA-N
• XLogP: 1.04
• TPSA: 163.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide?

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide (CID 170451366) 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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide.

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide?

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide is CN(C(=O)C(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1)c1cccnc1.

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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide?

The InChIKey is MBSOFEXSCGTYOI-SUPTXTRLSA-N. The full InChI is InChI=1S/C27H30F3N5O7S/c1-34(15-3-2-6-31-11-15)25(39)24(27(40)4-7-41-8-5-27)43-26-23(38)21(22(37)19(13-36)42-26)35-12-18(32-33-35)14-9-16(28)20(30)17(29)10-14/h2-3,6,9-12,19,21-24,26,36-38,40H,4-5,7-8,13H2,1H3/t19-,21+,22+,23-,24?,26+/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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide?

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide has a molecular weight of 625.63 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 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-2-(4-hydroxyoxan-4-yl)-N-methyl-N-pyridin-3-ylacetamide is sourced from PubChem (CID 170451366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).