5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine

C31H24ClF3N6O4S — CID 162699962

About 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine

5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine (PubChem CID 162699962) has the molecular formula C31H24ClF3N6O4S and a molecular weight of 669.09 g/mol. Its IUPAC name is 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine
• PubChem CID: 162699962
• Molecular Formula: C31H24ClF3N6O4S
• Molecular Weight: 669.09 g/mol
• Exact Mass: 668.12
• IUPAC Name: 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine
• SMILES: CO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1-c1cncnc1
• InChI: InChI=1S/C31H24ClF3N6O4S/c1-42-29-27(41-13-22(39-40-41)17-7-20(33)25(35)21(34)8-17)28-23(14-43-30(45-28)16-5-3-2-4-6-16)44-31(29)46-24-9-19(32)12-38-26(24)18-10-36-15-37-11-18/h2-13,15,23,27-31H,14H2,1H3/t23?,27?,28-,29-,30?,31+/m0/s1
• InChIKey: XCMLCXZVMXEOSW-UXSQEVNQSA-N
• XLogP: 6.06
• TPSA: 106.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.09
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine?

The IUPAC name of 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine (CID 162699962) is 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine.

What is the SMILES notation for 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine?

The canonical SMILES for 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine is CO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1-c1cncnc1.

What is the InChIKey of 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine?

The InChIKey is XCMLCXZVMXEOSW-UXSQEVNQSA-N. The full InChI is InChI=1S/C31H24ClF3N6O4S/c1-42-29-27(41-13-22(39-40-41)17-7-20(33)25(35)21(34)8-17)28-23(14-43-30(45-28)16-5-3-2-4-6-16)44-31(29)46-24-9-19(32)12-38-26(24)18-10-36-15-37-11-18/h2-13,15,23,27-31H,14H2,1H3/t23?,27?,28-,29-,30?,31+/m0/s1.

What are the key properties of 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine?

5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine has a molecular weight of 669.09 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(6R,7S,8aR)-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]-5-chloro-2-pyridinyl]pyrimidine is sourced from PubChem (CID 162699962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).