azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone

C31H27ClF3N5O5S — CID 166951287

About azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone

azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone (PubChem CID 166951287) has the molecular formula C31H27ClF3N5O5S and a molecular weight of 674.10 g/mol. Its IUPAC name is azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone
• PubChem CID: 166951287
• Molecular Formula: C31H27ClF3N5O5S
• Molecular Weight: 674.10 g/mol
• Exact Mass: 673.14
• IUPAC Name: azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone
• SMILES: COC1C(Sc2cc(Cl)cnc2C(=O)N2CCC2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C31H27ClF3N5O5S/c1-42-28-26(40-14-21(37-38-40)17-10-19(33)24(35)20(34)11-17)27-22(15-43-30(45-27)16-6-3-2-4-7-16)44-31(28)46-23-12-18(32)13-36-25(23)29(41)39-8-5-9-39/h2-4,6-7,10-14,22,26-28,30-31H,5,8-9,15H2,1H3
• InChIKey: FIXHAPQEQOPMCY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 100.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[5-chloro-3-[[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]-2-pyridinyl]methanone?

The IUPAC name of azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone (CID 166951287) is azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone.

What is the SMILES notation for azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone?

The canonical SMILES for azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone is COC1C(Sc2cc(Cl)cnc2C(=O)N2CCC2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone?

The InChIKey is FIXHAPQEQOPMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O5S/c1-42-28-26(40-14-21(37-38-40)17-10-19(33)24(35)20(34)11-17)27-22(15-43-30(45-27)16-6-3-2-4-7-16)44-31(28)46-23-12-18(32)13-36-25(23)29(41)39-8-5-9-39/h2-4,6-7,10-14,22,26-28,30-31H,5,8-9,15H2,1H3.

What are the key properties of azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone?

azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone has a molecular weight of 674.10 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[5-chloro-3-[[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]-2-pyridinyl]methanone is sourced from PubChem (CID 166951287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).