4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide

C30H26ClF3N4O5S — CID 166881694

About 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide

4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide (PubChem CID 166881694) has the molecular formula C30H26ClF3N4O5S and a molecular weight of 647.08 g/mol. Its IUPAC name is 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide
• PubChem CID: 166881694
• Molecular Formula: C30H26ClF3N4O5S
• Molecular Weight: 647.08 g/mol
• Exact Mass: 646.13
• IUPAC Name: 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(Cl)cc1SC1OC2COC(c3ccccc3)OC2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C30H26ClF3N4O5S/c1-37(2)28(40)18-9-8-17(31)12-23(18)44-30-26(39)25(27-22(42-30)14-41-29(43-27)15-6-4-3-5-7-15)38-13-21(35-36-38)16-10-19(32)24(34)20(33)11-16/h3-13,22,25-27,29-30,39H,14H2,1-2H3
• InChIKey: NXNVNOCCLPAUMW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide (CID 166881694) is 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cl)cc1SC1OC2COC(c3ccccc3)OC2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide?

The InChIKey is NXNVNOCCLPAUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O5S/c1-37(2)28(40)18-9-8-17(31)12-23(18)44-30-26(39)25(27-22(42-30)14-41-29(43-27)15-6-4-3-5-7-15)38-13-21(35-36-38)16-10-19(32)24(34)20(33)11-16/h3-13,22,25-27,29-30,39H,14H2,1-2H3.

What are the key properties of 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide?

4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide has a molecular weight of 647.08 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 166881694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).