tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C23H25F3N2O3 — CID 168837918

About tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 168837918) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
• PubChem CID: 168837918
• Molecular Formula: C23H25F3N2O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.18
• IUPAC Name: tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
• SMILES: C=C(Cc1nc(C2(c3ccc(C4(C(F)(F)F)CC4)cc3)CC2)no1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25F3N2O3/c1-14(18(29)30-20(2,3)4)13-17-27-19(28-31-17)21(9-10-21)15-5-7-16(8-6-15)22(11-12-22)23(24,25)26/h5-8H,1,9-13H2,2-4H3
• InChIKey: MTVQHYLFMOCDPF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The IUPAC name of tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 168837918) is tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The canonical SMILES for tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(C2(c3ccc(C4(C(F)(F)F)CC4)cc3)CC2)no1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The InChIKey is MTVQHYLFMOCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14(18(29)30-20(2,3)4)13-17-27-19(28-31-17)21(9-10-21)15-5-7-16(8-6-15)22(11-12-22)23(24,25)26/h5-8H,1,9-13H2,2-4H3.

What are the key properties of tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 434.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 168837918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).