benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

C28H33F4N3O8 — CID 171558429

About benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate

benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (PubChem CID 171558429) has the molecular formula C28H33F4N3O8 and a molecular weight of 615.58 g/mol. Its IUPAC name is benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• PubChem CID: 171558429
• Molecular Formula: C28H33F4N3O8
• Molecular Weight: 615.58 g/mol
• Exact Mass: 615.22
• IUPAC Name: benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CNC(=O)COCCOCC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H33F4N3O8/c1-27(2)42-24-19(34-26-18(29)8-9-21(35-26)28(30,31)32)14-40-20(25(24)43-27)12-33-22(36)15-38-10-11-39-16-23(37)41-13-17-6-4-3-5-7-17/h3-9,19-20,24-25H,10-16H2,1-2H3,(H,33,36)(H,34,35)/t19-,20+,24+,25-/m0/s1
• InChIKey: XVLURFNMJZNSRH-QDPPLXMDSA-N
• XLogP: 2.83
• TPSA: 126.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The IUPAC name of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate (CID 171558429) is benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1nc(C(F)(F)F)ccc1F)CO[C@@H]2CNC(=O)COCCOCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

The InChIKey is XVLURFNMJZNSRH-QDPPLXMDSA-N. The full InChI is InChI=1S/C28H33F4N3O8/c1-27(2)42-24-19(34-26-18(29)8-9-21(35-26)28(30,31)32)14-40-20(25(24)43-27)12-33-22(36)15-38-10-11-39-16-23(37)41-13-17-6-4-3-5-7-17/h3-9,19-20,24-25H,10-16H2,1-2H3,(H,33,36)(H,34,35)/t19-,20+,24+,25-/m0/s1.

What are the key properties of benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate?

benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate has a molecular weight of 615.58 g/mol, XLogP of 2.83, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[[(3aS,4R,7S,7aR)-7-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetate is sourced from PubChem (CID 171558429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).