[3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

C20H21F3N6O4S — CID 87456467

About [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate

[3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (PubChem CID 87456467) has the molecular formula C20H21F3N6O4S and a molecular weight of 498.49 g/mol. Its IUPAC name is [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

Molecular Properties

• Compound Name: [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
• PubChem CID: 87456467
• Molecular Formula: C20H21F3N6O4S
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.13
• IUPAC Name: [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate
• SMILES: COc1ncnc2sc(NC(=O)ON3CCC(NCCOc4cccc(C(F)(F)F)c4)C3)nc12
• InChI: InChI=1S/C20H21F3N6O4S/c1-31-16-15-17(26-11-25-16)34-18(27-15)28-19(30)33-29-7-5-13(10-29)24-6-8-32-14-4-2-3-12(9-14)20(21,22)23/h2-4,9,11,13,24H,5-8,10H2,1H3,(H,27,28,30)
• InChIKey: UYNIUUBCXHOENC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	3.32
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 [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?

The IUPAC name of [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate (CID 87456467) is [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate.

What is the SMILES notation for [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?

The canonical SMILES for [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is COc1ncnc2sc(NC(=O)ON3CCC(NCCOc4cccc(C(F)(F)F)c4)C3)nc12.

What is the InChIKey of [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?

The InChIKey is UYNIUUBCXHOENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4S/c1-31-16-15-17(26-11-25-16)34-18(27-15)28-19(30)33-29-7-5-13(10-29)24-6-8-32-14-4-2-3-12(9-14)20(21,22)23/h2-4,9,11,13,24H,5-8,10H2,1H3,(H,27,28,30).

What are the key properties of [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate?

[3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate has a molecular weight of 498.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidin-1-yl] N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 87456467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).