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

C23H22ClF3N2O2 — CID 163287000

IUPAC2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
SMILESCC(CC1N(c2ccccc2)N=C(c2ccc(Cl)cc2)C12CC2)C(=O)OCC(F)(F)F
InChIInChI=1S/C23H22ClF3N2O2/c1-15(21(30)31-14-23(25,26)27)13-19-22(11-12-22)20(16-7-9-17(24)10-8-16)28-29(19)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3
InChIKeyBABPLAABHDSXKE-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.84
Rot. Bonds6

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

2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate (PubChem CID 163287000) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
PubChem CID163287000
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC Name2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate
SMILESCC(CC1N(c2ccccc2)N=C(c2ccc(Cl)cc2)C12CC2)C(=O)OCC(F)(F)F
InChIInChI=1S/C23H22ClF3N2O2/c1-15(21(30)31-14-23(25,26)27)13-19-22(11-12-22)20(16-7-9-17(24)10-8-16)28-29(19)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3
InChIKeyBABPLAABHDSXKE-UHFFFAOYSA-N
XLogP5.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.84
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-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate (CID 163287000) is 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-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-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate is CC(CC1N(c2ccccc2)N=C(c2ccc(Cl)cc2)C12CC2)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
The InChIKey is BABPLAABHDSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c1-15(21(30)31-14-23(25,26)27)13-19-22(11-12-22)20(16-7-9-17(24)10-8-16)28-29(19)18-5-3-2-4-6-18/h2-10,15,19H,11-14H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate?
2,2,2-trifluoroethyl 3-[7-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate has a molecular weight of 450.89 g/mol, XLogP of 5.84, 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-(4-chlorophenyl)-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl]-2-methylpropanoate is sourced from PubChem (CID 163287000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).