[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate

C24H18F9N3O4 — CID 146425306

IUPAC[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C2(CNC2OC(=O)C(F)(F)F)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F9N3O4/c25-22(26,27)15-5-1-13(2-6-15)9-35-11-17(37)36(10-14-3-7-16(8-4-14)23(28,29)30)21(19(35)38)12-34-18(21)40-20(39)24(31,32)33/h1-8,18,34H,9-12H2
InChIKeyLFUDDUGQELDJRE-UHFFFAOYSA-N
MW583.41 g/mol
LogP3.87
Rot. Bonds5

About [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate

[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146425306) has the molecular formula C24H18F9N3O4 and a molecular weight of 583.41 g/mol. Its IUPAC name is [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
PubChem CID146425306
Molecular FormulaC24H18F9N3O4
Molecular Weight583.41 g/mol
Exact Mass583.12
IUPAC Name[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C2(CNC2OC(=O)C(F)(F)F)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F9N3O4/c25-22(26,27)15-5-1-13(2-6-15)9-35-11-17(37)36(10-14-3-7-16(8-4-14)23(28,29)30)21(19(35)38)12-34-18(21)40-20(39)24(31,32)33/h1-8,18,34H,9-12H2
InChIKeyLFUDDUGQELDJRE-UHFFFAOYSA-N
XLogP3.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate (CID 146425306) is [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate is O=C1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C2(CNC2OC(=O)C(F)(F)F)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is LFUDDUGQELDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9N3O4/c25-22(26,27)15-5-1-13(2-6-15)9-35-11-17(37)36(10-14-3-7-16(8-4-14)23(28,29)30)21(19(35)38)12-34-18(21)40-20(39)24(31,32)33/h1-8,18,34H,9-12H2.
What are the key properties of [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate?
[6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 583.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,9-dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146425306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).