2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide

C27H24Cl2F5N7O5 — CID 155146073

About 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide

2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide (PubChem CID 155146073) has the molecular formula C27H24Cl2F5N7O5 and a molecular weight of 692.43 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide
• PubChem CID: 155146073
• Molecular Formula: C27H24Cl2F5N7O5
• Molecular Weight: 692.43 g/mol
• Exact Mass: 691.11
• IUPAC Name: 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C27H24Cl2F5N7O5/c1-11-36-26(41(38-11)18-7-13(28)3-4-14(18)27(32,33)34)25-24(45-10-20(43)35-2)22(23(44)19(9-42)46-25)40-8-17(37-39-40)12-5-15(30)21(29)16(31)6-12/h3-8,19,22-25,42,44H,9-10H2,1-2H3,(H,35,43)/t19-,22+,23+,24-,25-/m1/s1
• InChIKey: IZGHHNQXPNJWMS-MWJCSLLCSA-N
• XLogP: 3.60
• TPSA: 149.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.43
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide (CID 155146073) is 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide is CNC(=O)CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nc(C)nn1-c1cc(Cl)ccc1C(F)(F)F.

What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide?

The InChIKey is IZGHHNQXPNJWMS-MWJCSLLCSA-N. The full InChI is InChI=1S/C27H24Cl2F5N7O5/c1-11-36-26(41(38-11)18-7-13(28)3-4-14(18)27(32,33)34)25-24(45-10-20(43)35-2)22(23(44)19(9-42)46-25)40-8-17(37-39-40)12-5-15(30)21(29)16(31)6-12/h3-8,19,22-25,42,44H,9-10H2,1-2H3,(H,35,43)/t19-,22+,23+,24-,25-/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide?

2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide has a molecular weight of 692.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 155146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).