2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate

C25H27F3N2O2 — CID 163287012

IUPAC2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
SMILESCc1ccc(C2=NN(c3ccccc3)C(CC(C)C(=O)OCC(F)(F)F)C23CC3)cc1C
InChIInChI=1S/C25H27F3N2O2/c1-16-9-10-19(13-17(16)2)22-24(11-12-24)21(30(29-22)20-7-5-4-6-8-20)14-18(3)23(31)32-15-25(26,27)28/h4-10,13,18,21H,11-12,14-15H2,1-3H3
InChIKeyYSPSZRWOAGEEKV-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.81
Rot. Bonds6

About 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate

2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate (PubChem CID 163287012) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
PubChem CID163287012
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
SMILESCc1ccc(C2=NN(c3ccccc3)C(CC(C)C(=O)OCC(F)(F)F)C23CC3)cc1C
InChIInChI=1S/C25H27F3N2O2/c1-16-9-10-19(13-17(16)2)22-24(11-12-24)21(30(29-22)20-7-5-4-6-8-20)14-18(3)23(31)32-15-25(26,27)28/h4-10,13,18,21H,11-12,14-15H2,1-3H3
InChIKeyYSPSZRWOAGEEKV-UHFFFAOYSA-N
XLogP5.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate (CID 163287012) is 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate is Cc1ccc(C2=NN(c3ccccc3)C(CC(C)C(=O)OCC(F)(F)F)C23CC3)cc1C.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The InChIKey is YSPSZRWOAGEEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-16-9-10-19(13-17(16)2)22-24(11-12-24)21(30(29-22)20-7-5-4-6-8-20)14-18(3)23(31)32-15-25(26,27)28/h4-10,13,18,21H,11-12,14-15H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate has a molecular weight of 444.50 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[7-(3,4-dimethylphenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate is sourced from PubChem (CID 163287012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).