6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one

C23H21F6NO2 — CID 10127613

IUPAC6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(CC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-13-20(16-5-3-2-4-6-16)11-21(12-20)10-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyZROBLWGLLLBISJ-OZJRSANCSA-N
MW457.41 g/mol
LogP5.79
Rot. Bonds5

About 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one

6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one (PubChem CID 10127613) has the molecular formula C23H21F6NO2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one.

Molecular Properties

Compound Name6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one
PubChem CID10127613
Molecular FormulaC23H21F6NO2
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(CC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F6NO2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-13-20(16-5-3-2-4-6-16)11-21(12-20)10-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1
InChIKeyZROBLWGLLLBISJ-OZJRSANCSA-N
XLogP5.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one?
The IUPAC name of 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one (CID 10127613) is 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one.
What is the SMILES notation for 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one?
The canonical SMILES for 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one is C[C@@H](OCC1(c2ccccc2)CC2(CC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one?
The InChIKey is ZROBLWGLLLBISJ-OZJRSANCSA-N. The full InChI is InChI=1S/C23H21F6NO2/c1-14(15-7-17(22(24,25)26)9-18(8-15)23(27,28)29)32-13-20(16-5-3-2-4-6-16)11-21(12-20)10-19(31)30-21/h2-9,14H,10-13H2,1H3,(H,30,31)/t14-,20?,21?/m1/s1.
What are the key properties of 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one?
6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one has a molecular weight of 457.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one is sourced from PubChem (CID 10127613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).