(2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide

C31H29F3N4O6 — CID 163428483

About (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide

(2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide (PubChem CID 163428483) has the molecular formula C31H29F3N4O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide
• PubChem CID: 163428483
• Molecular Formula: C31H29F3N4O6
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.20
• IUPAC Name: (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide
• SMILES: CNC(=O)[C@@H](OCc1ccccc1)C1OC2OC(c3ccccc3)O[C@@H]2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC
• InChI: InChI=1S/C31H29F3N4O6/c1-35-29(39)28(41-16-17-9-5-3-6-10-17)27-25(40-2)24(26-31(43-27)44-30(42-26)18-11-7-4-8-12-18)38-15-22(36-37-38)19-13-20(32)23(34)21(33)14-19/h3-15,24-28,30-31H,16H2,1-2H3,(H,35,39)/t24?,25?,26-,27?,28+,30?,31?/m1/s1
• InChIKey: AONJWMFWVDHYFQ-AENWFSHQSA-N
• XLogP: 4.09
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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 (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide?

The IUPAC name of (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide (CID 163428483) is (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide.

What is the SMILES notation for (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide?

The canonical SMILES for (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide is CNC(=O)[C@@H](OCc1ccccc1)C1OC2OC(c3ccccc3)O[C@@H]2C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1OC.

What is the InChIKey of (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide?

The InChIKey is AONJWMFWVDHYFQ-AENWFSHQSA-N. The full InChI is InChI=1S/C31H29F3N4O6/c1-35-29(39)28(41-16-17-9-5-3-6-10-17)27-25(40-2)24(26-31(43-27)44-30(42-26)18-11-7-4-8-12-18)38-15-22(36-37-38)19-13-20(32)23(34)21(33)14-19/h3-15,24-28,30-31H,16H2,1-2H3,(H,35,39)/t24?,25?,26-,27?,28+,30?,31?/m1/s1.

What are the key properties of (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide?

(2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide has a molecular weight of 610.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(7aR)-6-methoxy-2-phenyl-7-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]-N-methyl-2-phenylmethoxyacetamide is sourced from PubChem (CID 163428483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).