8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

C24H25FN4O5 — CID 175841014

IUPAC8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCNC(=O)C1OC2COC(c3ccccc3)OC2C(n2cc(-c3cccc(F)c3)nn2)C1OC
InChIInChI=1S/C24H25FN4O5/c1-26-23(30)22-21(31-2)19(29-12-17(27-28-29)15-9-6-10-16(25)11-15)20-18(33-22)13-32-24(34-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3,(H,26,30)
InChIKeyCUIYQQGUDWOOEL-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.27
Rot. Bonds5

About 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (PubChem CID 175841014) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

Molecular Properties

Compound Name8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
PubChem CID175841014
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCNC(=O)C1OC2COC(c3ccccc3)OC2C(n2cc(-c3cccc(F)c3)nn2)C1OC
InChIInChI=1S/C24H25FN4O5/c1-26-23(30)22-21(31-2)19(29-12-17(27-28-29)15-9-6-10-16(25)11-15)20-18(33-22)13-32-24(34-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3,(H,26,30)
InChIKeyCUIYQQGUDWOOEL-UHFFFAOYSA-N
XLogP2.27
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The IUPAC name of 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (CID 175841014) is 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.
What is the SMILES notation for 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The canonical SMILES for 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is CNC(=O)C1OC2COC(c3ccccc3)OC2C(n2cc(-c3cccc(F)c3)nn2)C1OC.
What is the InChIKey of 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The InChIKey is CUIYQQGUDWOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-26-23(30)22-21(31-2)19(29-12-17(27-28-29)15-9-6-10-16(25)11-15)20-18(33-22)13-32-24(34-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3,(H,26,30).
What are the key properties of 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is sourced from PubChem (CID 175841014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).