(3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H19ClF3N5O4S — CID 162699927

About (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162699927) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 162699927
• Molecular Formula: C22H19ClF3N5O4S
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.08
• IUPAC Name: (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OCC
• InChI: InChI=1S/C22H19ClF3N5O4S/c1-3-34-20-18(31-8-14(29-30-31)10-4-12(24)17(26)13(25)5-10)19(33)15(9-32)35-22(20)36-16-6-11(23)7-28-21(16)27-2/h4-8,15,18-20,22,32-33H,3,9H2,1H3/t15?,18-,19-,20?,22+/m0/s1
• InChIKey: CJEGMDMGFBDSKJ-GGPAGSKWSA-N
• XLogP: 3.78
• TPSA: 106.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162699927) is (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OCC.

What is the InChIKey of (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is CJEGMDMGFBDSKJ-GGPAGSKWSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4S/c1-3-34-20-18(31-8-14(29-30-31)10-4-12(24)17(26)13(25)5-10)19(33)15(9-32)35-22(20)36-16-6-11(23)7-28-21(16)27-2/h4-8,15,18-20,22,32-33H,3,9H2,1H3/t15?,18-,19-,20?,22+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 541.94 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162699927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).