1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H24F9N3O5 — CID 134365460

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134365460) has the molecular formula C22H24F9N3O5 and a molecular weight of 581.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 134365460
• Molecular Formula: C22H24F9N3O5
• Molecular Weight: 581.43 g/mol
• Exact Mass: 581.16
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: O=CC1(CO)COCCN1c1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C22H24F9N3O5/c23-20(24,25)15-2-1-14(16(9-15)34-7-8-38-13-19(34,11-35)12-36)10-32-3-5-33(6-4-32)18(37)39-17(21(26,27)28)22(29,30)31/h1-2,9,11,17,36H,3-8,10,12-13H2
• InChIKey: SGZVFOJYBBTRDO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.43
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 134365460) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=CC1(CO)COCCN1c1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is SGZVFOJYBBTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F9N3O5/c23-20(24,25)15-2-1-14(16(9-15)34-7-8-38-13-19(34,11-35)12-36)10-32-3-5-33(6-4-32)18(37)39-17(21(26,27)28)22(29,30)31/h1-2,9,11,17,36H,3-8,10,12-13H2.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 581.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[3-formyl-3-(hydroxymethyl)morpholin-4-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134365460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).