tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

C28H29F3N4O4 — CID 146425632

IUPACtert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
SMILESCC(c1ccc(C#N)cc1)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C28H29F3N4O4/c1-18(21-9-5-19(13-32)6-10-21)34-15-23(36)35(14-20-7-11-22(12-8-20)28(29,30)31)27(24(34)37)16-33(17-27)25(38)39-26(2,3)4/h5-12,18H,14-17H2,1-4H3
InChIKeyHAFKOAVTBCFBJM-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate

tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146425632) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
PubChem CID146425632
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Nametert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
SMILESCC(c1ccc(C#N)cc1)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C28H29F3N4O4/c1-18(21-9-5-19(13-32)6-10-21)34-15-23(36)35(14-20-7-11-22(12-8-20)28(29,30)31)27(24(34)37)16-33(17-27)25(38)39-26(2,3)4/h5-12,18H,14-17H2,1-4H3
InChIKeyHAFKOAVTBCFBJM-UHFFFAOYSA-N
XLogP4.50
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate (CID 146425632) is tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is CC(c1ccc(C#N)cc1)N1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)C2(CN(C(=O)OC(C)(C)C)C2)C1=O.
What is the InChIKey of tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is HAFKOAVTBCFBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-18(21-9-5-19(13-32)6-10-21)34-15-23(36)35(14-20-7-11-22(12-8-20)28(29,30)31)27(24(34)37)16-33(17-27)25(38)39-26(2,3)4/h5-12,18H,14-17H2,1-4H3.
What are the key properties of tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[1-(4-cyanophenyl)ethyl]-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 146425632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).