4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O5S — CID 154885131

About 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885131) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885131
• Molecular Formula: C19H27F6N3O5S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(C2CCCN2CCCCN2CCOCC2)n1
• InChI: InChI=1S/C15H25N3OS.2C2HF3O2/c1(6-17-9-11-19-12-10-17)2-7-18-8-3-4-14(18)15-16-5-13-20-15;2*3-2(4,5)1(6)7/h5,13-14H,1-4,6-12H2;2*(H,6,7)
• InChIKey: GDOVUTVQBSHJBS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 154885131) is 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(C2CCCN2CCCCN2CCOCC2)n1.

What is the InChIKey of 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GDOVUTVQBSHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1(6-17-9-11-19-12-10-17)2-7-18-8-3-4-14(18)15-16-5-13-20-15;2*3-2(4,5)1(6)7/h5,13-14H,1-4,6-12H2;2*(H,6,7).

What are the key properties of 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)?

4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).