tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate

C32H34F3N3O5 — CID 122181783

About tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate (PubChem CID 122181783) has the molecular formula C32H34F3N3O5 and a molecular weight of 597.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
• PubChem CID: 122181783
• Molecular Formula: C32H34F3N3O5
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.25
• IUPAC Name: tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3nc4ccc(Oc5cccc(C(F)(F)F)c5)cc4o3)cc2)CC1
• InChI: InChI=1S/C32H34F3N3O5/c1-31(2,3)43-30(39)38-17-15-37(16-18-38)14-5-19-40-24-10-8-22(9-11-24)29-36-27-13-12-26(21-28(27)42-29)41-25-7-4-6-23(20-25)32(33,34)35/h4,6-13,20-21H,5,14-19H2,1-3H3
• InChIKey: JTUHUBKSBIDGFR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 77.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate (CID 122181783) is tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(-c3nc4ccc(Oc5cccc(C(F)(F)F)c5)cc4o3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?

The InChIKey is JTUHUBKSBIDGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O5/c1-31(2,3)43-30(39)38-17-15-37(16-18-38)14-5-19-40-24-10-8-22(9-11-24)29-36-27-13-12-26(21-28(27)42-29)41-25-7-4-6-23(20-25)32(33,34)35/h4,6-13,20-21H,5,14-19H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate has a molecular weight of 597.63 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 122181783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).