3-chloro-5-[[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]pyridine

C27H22ClF3N4O4S — CID 166951218

About 3-chloro-5-[[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]pyridine

3-chloro-5-[[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]pyridine (PubChem CID 166951218) has the molecular formula C27H22ClF3N4O4S and a molecular weight of 591.01 g/mol. Its IUPAC name is 3-chloro-5-[[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]pyridine.

Molecular Properties

• Compound Name: 3-chloro-5-[[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]pyridine
• PubChem CID: 166951218
• Molecular Formula: C27H22ClF3N4O4S
• Molecular Weight: 591.01 g/mol
• Exact Mass: 590.10
• IUPAC Name: 3-chloro-5-[[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]pyridine
• SMILES: COC1C(Sc2cncc(Cl)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C27H22ClF3N4O4S/c1-36-25-23(35-12-20(33-34-35)15-7-18(29)22(31)19(30)8-15)24-21(13-37-26(39-24)14-5-3-2-4-6-14)38-27(25)40-17-9-16(28)10-32-11-17/h2-12,21,23-27H,13H2,1H3
• InChIKey: SVAMOHQZSQIQSO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 80.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	5.60
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 3-chloro-5-[[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]pyridine?

The IUPAC name of 3-chloro-5-[[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]pyridine (CID 166951218) is 3-chloro-5-[[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]pyridine.

What is the SMILES notation for 3-chloro-5-[[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]pyridine?

The canonical SMILES for 3-chloro-5-[[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]pyridine is COC1C(Sc2cncc(Cl)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of 3-chloro-5-[[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]pyridine?

The InChIKey is SVAMOHQZSQIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O4S/c1-36-25-23(35-12-20(33-34-35)15-7-18(29)22(31)19(30)8-15)24-21(13-37-26(39-24)14-5-3-2-4-6-14)38-27(25)40-17-9-16(28)10-32-11-17/h2-12,21,23-27H,13H2,1H3.

What are the key properties of 3-chloro-5-[[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]pyridine?

3-chloro-5-[[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]pyridine has a molecular weight of 591.01 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[[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]pyridine is sourced from PubChem (CID 166951218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).