azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone

C26H26ClF3N4O5S — CID 162699954

About azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone

azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone (PubChem CID 162699954) has the molecular formula C26H26ClF3N4O5S and a molecular weight of 599.03 g/mol. Its IUPAC name is azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone
• PubChem CID: 162699954
• Molecular Formula: C26H26ClF3N4O5S
• Molecular Weight: 599.03 g/mol
• Exact Mass: 598.13
• IUPAC Name: azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone
• SMILES: CCO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cc(Cl)ccc1C(=O)N1CCC1
• InChI: InChI=1S/C26H26ClF3N4O5S/c1-2-38-24-22(34-11-18(31-32-34)13-8-16(28)21(30)17(29)9-13)23(36)19(12-35)39-26(24)40-20-10-14(27)4-5-15(20)25(37)33-6-3-7-33/h4-5,8-11,19,22-24,26,35-36H,2-3,6-7,12H2,1H3/t19?,22?,23-,24-,26+/m0/s1
• InChIKey: QYTWQOPRZKOMMQ-PQMYONSASA-N
• XLogP: 3.68
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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 azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone?

The IUPAC name of azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone (CID 162699954) is azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone.

What is the SMILES notation for azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone?

The canonical SMILES for azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone is CCO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cc(Cl)ccc1C(=O)N1CCC1.

What is the InChIKey of azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone?

The InChIKey is QYTWQOPRZKOMMQ-PQMYONSASA-N. The full InChI is InChI=1S/C26H26ClF3N4O5S/c1-2-38-24-22(34-11-18(31-32-34)13-8-16(28)21(30)17(29)9-13)23(36)19(12-35)39-26(24)40-20-10-14(27)4-5-15(20)25(37)33-6-3-7-33/h4-5,8-11,19,22-24,26,35-36H,2-3,6-7,12H2,1H3/t19?,22?,23-,24-,26+/m0/s1.

What are the key properties of azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone?

azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone has a molecular weight of 599.03 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone is sourced from PubChem (CID 162699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).