tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate

C34H34F5N5O5 — CID 66942131

About tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 66942131) has the molecular formula C34H34F5N5O5 and a molecular weight of 687.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 66942131
• Molecular Formula: C34H34F5N5O5
• Molecular Weight: 687.67 g/mol
• Exact Mass: 687.25
• IUPAC Name: tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(F)ccc3CN3C(=O)N(c4ccc(F)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(=O)C1
• InChI: InChI=1S/C34H34F5N5O5/c1-32(2,3)49-31(48)41-14-15-42(28(45)19-41)23-10-8-22(9-11-23)40-27-16-21(35)7-6-20(27)18-43-30(47)44(29(46)33(43,4)5)24-12-13-26(36)25(17-24)34(37,38)39/h6-13,16-17,40H,14-15,18-19H2,1-5H3
• InChIKey: AXIMYEKOKSUUDN-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate (CID 66942131) is tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3cc(F)ccc3CN3C(=O)N(c4ccc(F)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(=O)C1.

What is the InChIKey of tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is AXIMYEKOKSUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F5N5O5/c1-32(2,3)49-31(48)41-14-15-42(28(45)19-41)23-10-8-22(9-11-23)40-27-16-21(35)7-6-20(27)18-43-30(47)44(29(46)33(43,4)5)24-12-13-26(36)25(17-24)34(37,38)39/h6-13,16-17,40H,14-15,18-19H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 687.67 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66942131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).