benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

C26H31F3N4O5 — CID 171558849

About benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (PubChem CID 171558849) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
• PubChem CID: 171558849
• Molecular Formula: C26H31F3N4O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
• SMILES: CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)CCCCC(=O)OCc3ccccc3)C[C@@H]2O1
• InChI: InChI=1S/C26H31F3N4O5/c1-25(2)37-19-15-33(22(34)10-6-7-11-23(35)36-16-17-8-4-3-5-9-17)14-18(24(19)38-25)31-21-13-30-12-20(32-21)26(27,28)29/h3-5,8-9,12-13,18-19,24H,6-7,10-11,14-16H2,1-2H3,(H,31,32)/t18-,19-,24+/m0/s1
• InChIKey: WDTMMWNVWZLKNS-AXHZCLLHSA-N
• XLogP: 3.94
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?

The IUPAC name of benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (CID 171558849) is benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.

What is the SMILES notation for benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?

The canonical SMILES for benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)CCCCC(=O)OCc3ccccc3)C[C@@H]2O1.

What is the InChIKey of benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?

The InChIKey is WDTMMWNVWZLKNS-AXHZCLLHSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-25(2)37-19-15-33(22(34)10-6-7-11-23(35)36-16-17-8-4-3-5-9-17)14-18(24(19)38-25)31-21-13-30-12-20(32-21)26(27,28)29/h3-5,8-9,12-13,18-19,24H,6-7,10-11,14-16H2,1-2H3,(H,31,32)/t18-,19-,24+/m0/s1.

What are the key properties of benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?

benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate has a molecular weight of 536.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is sourced from PubChem (CID 171558849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).