azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone

C32H28ClF3N4O5S — CID 166951213

About azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone

azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone (PubChem CID 166951213) has the molecular formula C32H28ClF3N4O5S and a molecular weight of 673.11 g/mol. Its IUPAC name is azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone
• PubChem CID: 166951213
• Molecular Formula: C32H28ClF3N4O5S
• Molecular Weight: 673.11 g/mol
• Exact Mass: 672.14
• IUPAC Name: azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone
• SMILES: COC1C(Sc2cc(Cl)ccc2C(=O)N2CCC2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C32H28ClF3N4O5S/c1-42-29-27(40-15-23(37-38-40)18-12-21(34)26(36)22(35)13-18)28-24(16-43-31(45-28)17-6-3-2-4-7-17)44-32(29)46-25-14-19(33)8-9-20(25)30(41)39-10-5-11-39/h2-4,6-9,12-15,24,27-29,31-32H,5,10-11,16H2,1H3
• InChIKey: RJSGLASCNNKKAD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 87.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
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-[[7-methoxy-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]phenyl]methanone?

The IUPAC name of azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone (CID 166951213) is azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone.

What is the SMILES notation for azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone?

The canonical SMILES for azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone is COC1C(Sc2cc(Cl)ccc2C(=O)N2CCC2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone?

The InChIKey is RJSGLASCNNKKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N4O5S/c1-42-29-27(40-15-23(37-38-40)18-12-21(34)26(36)22(35)13-18)28-24(16-43-31(45-28)17-6-3-2-4-7-17)44-32(29)46-25-14-19(33)8-9-20(25)30(41)39-10-5-11-39/h2-4,6-9,12-15,24,27-29,31-32H,5,10-11,16H2,1H3.

What are the key properties of azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone?

azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone has a molecular weight of 673.11 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[4-chloro-2-[[7-methoxy-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]phenyl]methanone is sourced from PubChem (CID 166951213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).