4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide

C23H22ClF3N4O5S — CID 166881733

About 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide

4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide (PubChem CID 166881733) has the molecular formula C23H22ClF3N4O5S and a molecular weight of 558.97 g/mol. Its IUPAC name is 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
• PubChem CID: 166881733
• Molecular Formula: C23H22ClF3N4O5S
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.10
• IUPAC Name: 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(Cl)cc1SC1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C23H22ClF3N4O5S/c1-30(2)22(35)12-4-3-11(24)7-17(12)37-23-21(34)19(20(33)16(9-32)36-23)31-8-15(28-29-31)10-5-13(25)18(27)14(26)6-10/h3-8,16,19-21,23,32-34H,9H2,1-2H3
• InChIKey: GEHKDWFGROPNRP-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	2.49
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 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?

The IUPAC name of 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide (CID 166881733) is 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide.

What is the SMILES notation for 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?

The canonical SMILES for 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cl)cc1SC1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?

The InChIKey is GEHKDWFGROPNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5S/c1-30(2)22(35)12-4-3-11(24)7-17(12)37-23-21(34)19(20(33)16(9-32)36-23)31-8-15(28-29-31)10-5-13(25)18(27)14(26)6-10/h3-8,16,19-21,23,32-34H,9H2,1-2H3.

What are the key properties of 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?

4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide has a molecular weight of 558.97 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 166881733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).