tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate

C25H23Cl3F4N2O2 — CID 90014466

About tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate

tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate (PubChem CID 90014466) has the molecular formula C25H23Cl3F4N2O2 and a molecular weight of 565.82 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate
• PubChem CID: 90014466
• Molecular Formula: C25H23Cl3F4N2O2
• Molecular Weight: 565.82 g/mol
• Exact Mass: 564.08
• IUPAC Name: tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)CN3)cc2)C1
• InChI: InChI=1S/C25H23Cl3F4N2O2/c1-22(2,3)36-21(35)34-12-24(29,13-34)15-6-4-14(5-7-15)19-10-23(11-33-19,25(30,31)32)16-8-17(26)20(28)18(27)9-16/h4-10,33H,11-13H2,1-3H3
• InChIKey: QRPKTICXSFGCKQ-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate (CID 90014466) is tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(c2ccc(C3=CC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)CN3)cc2)C1.

What is the InChIKey of tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate?

The InChIKey is QRPKTICXSFGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3F4N2O2/c1-22(2,3)36-21(35)34-12-24(29,13-34)15-6-4-14(5-7-15)19-10-23(11-33-19,25(30,31)32)16-8-17(26)20(28)18(27)9-16/h4-10,33H,11-13H2,1-3H3.

What are the key properties of tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate?

tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 565.82 g/mol, XLogP of 7.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 90014466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).