2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate

C27H25F3N2O2 — CID 163286993

IUPAC2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate
SMILESCC(C)(C(=O)OCC(F)(F)F)C1N(c2ccccc2)N=C(c2ccc3ccccc3c2)C12CC2
InChIInChI=1S/C27H25F3N2O2/c1-25(2,24(33)34-17-27(28,29)30)23-26(14-15-26)22(31-32(23)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16,23H,14-15,17H2,1-2H3
InChIKeyJIKTVPUSLDLIKR-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.34
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate

2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate (PubChem CID 163286993) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate
PubChem CID163286993
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate
SMILESCC(C)(C(=O)OCC(F)(F)F)C1N(c2ccccc2)N=C(c2ccc3ccccc3c2)C12CC2
InChIInChI=1S/C27H25F3N2O2/c1-25(2,24(33)34-17-27(28,29)30)23-26(14-15-26)22(31-32(23)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16,23H,14-15,17H2,1-2H3
InChIKeyJIKTVPUSLDLIKR-UHFFFAOYSA-N
XLogP6.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.34
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 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate (CID 163286993) is 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate is CC(C)(C(=O)OCC(F)(F)F)C1N(c2ccccc2)N=C(c2ccc3ccccc3c2)C12CC2.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate?
The InChIKey is JIKTVPUSLDLIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-25(2,24(33)34-17-27(28,29)30)23-26(14-15-26)22(31-32(23)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)16-20/h3-13,16,23H,14-15,17H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate?
2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate has a molecular weight of 466.50 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-2-(7-naphthalen-2-yl-5-phenyl-5,6-diazaspiro[2.4]hept-6-en-4-yl)propanoate is sourced from PubChem (CID 163286993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).