ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid

C54H56F6N6O12 — CID 161471538

About ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid

ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid (PubChem CID 161471538) has the molecular formula C54H56F6N6O12 and a molecular weight of 1095.06 g/mol. Its IUPAC name is ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid
• PubChem CID: 161471538
• Molecular Formula: C54H56F6N6O12
• Molecular Weight: 1095.06 g/mol
• Exact Mass: 1094.39
• IUPAC Name: ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n(CC(=O)O)n3)c2)COC1.CCOC(=O)Cn1nc(-c2cccc(C3(NC(=O)OC(C)(C)C)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N3O6.C26H26F3N3O6/c1-5-38-24(35)15-34-23(39-21-11-9-19(10-12-21)28(29,30)31)14-22(33-34)18-7-6-8-20(13-18)27(16-37-17-27)32-25(36)40-26(2,3)4;1-24(2,3)38-23(35)30-25(14-36-15-25)18-6-4-5-16(11-18)20-12-21(32(31-20)13-22(33)34)37-19-9-7-17(8-10-19)26(27,28)29/h6-14H,5,15-17H2,1-4H3,(H,32,36);4-12H,13-15H2,1-3H3,(H,30,35)(H,33,34)
• InChIKey: WDDOQRAQEYDLMI-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 212.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.06
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?

The IUPAC name of ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid (CID 161471538) is ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid.

What is the SMILES notation for ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?

The canonical SMILES for ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid is CC(C)(C)OC(=O)NC1(c2cccc(-c3cc(Oc4ccc(C(F)(F)F)cc4)n(CC(=O)O)n3)c2)COC1.CCOC(=O)Cn1nc(-c2cccc(C3(NC(=O)OC(C)(C)C)COC3)c2)cc1Oc1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?

The InChIKey is WDDOQRAQEYDLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O6.C26H26F3N3O6/c1-5-38-24(35)15-34-23(39-21-11-9-19(10-12-21)28(29,30)31)14-22(33-34)18-7-6-8-20(13-18)27(16-37-17-27)32-25(36)40-26(2,3)4;1-24(2,3)38-23(35)30-25(14-36-15-25)18-6-4-5-16(11-18)20-12-21(32(31-20)13-22(33)34)37-19-9-7-17(8-10-19)26(27,28)29/h6-14H,5,15-17H2,1-4H3,(H,32,36);4-12H,13-15H2,1-3H3,(H,30,35)(H,33,34).

What are the key properties of ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid?

ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid has a molecular weight of 1095.06 g/mol, XLogP of 10.87, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetate;2-[3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]phenyl]-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 161471538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).