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

C35H35F5N4O5 — CID 58154381

IUPACtert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cc3cc(F)ccc3CN3C(=O)N(c4ccc(F)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(=O)C1
InChIInChI=1S/C35H35F5N4O5/c1-33(2,3)49-32(48)41-14-15-42(29(45)20-41)25-10-6-21(7-11-25)16-23-17-24(36)9-8-22(23)19-43-31(47)44(30(46)34(43,4)5)26-12-13-28(37)27(18-26)35(38,39)40/h6-13,17-18H,14-16,19-20H2,1-5H3
InChIKeyUMKYWXQKNQMCDW-UHFFFAOYSA-N
MW686.68 g/mol
LogP6.91
Rot. Bonds6

About tert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 58154381) has the molecular formula C35H35F5N4O5 and a molecular weight of 686.68 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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate
PubChem CID58154381
Molecular FormulaC35H35F5N4O5
Molecular Weight686.68 g/mol
Exact Mass686.25
IUPAC Nametert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cc3cc(F)ccc3CN3C(=O)N(c4ccc(F)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)C(=O)C1
InChIInChI=1S/C35H35F5N4O5/c1-33(2,3)49-32(48)41-14-15-42(29(45)20-41)25-10-6-21(7-11-25)16-23-17-24(36)9-8-22(23)19-43-31(47)44(30(46)34(43,4)5)26-12-13-28(37)27(18-26)35(38,39)40/h6-13,17-18H,14-16,19-20H2,1-5H3
InChIKeyUMKYWXQKNQMCDW-UHFFFAOYSA-N
XLogP6.91
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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]phenyl]methyl]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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate (CID 58154381) is tert-butyl 4-[4-[[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]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]phenyl]methyl]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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cc3cc(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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is UMKYWXQKNQMCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F5N4O5/c1-33(2,3)49-32(48)41-14-15-42(29(45)20-41)25-10-6-21(7-11-25)16-23-17-24(36)9-8-22(23)19-43-31(47)44(30(46)34(43,4)5)26-12-13-28(37)27(18-26)35(38,39)40/h6-13,17-18H,14-16,19-20H2,1-5H3.
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]phenyl]methyl]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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 686.68 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]phenyl]methyl]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58154381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).