2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one

C24H23F6NO2 — CID 10288672

IUPAC2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(CCC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)33-14-21(17-5-3-2-4-6-17)12-22(13-21)8-7-20(32)31-22/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,31,32)/t15-,21?,22?/m1/s1
InChIKeyILLNQXIXVZJYQL-IYJORBIASA-N
MW471.44 g/mol
LogP6.18
Rot. Bonds5

About 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one

2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one (PubChem CID 10288672) has the molecular formula C24H23F6NO2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one
PubChem CID10288672
Molecular FormulaC24H23F6NO2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H](OCC1(c2ccccc2)CC2(CCC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)33-14-21(17-5-3-2-4-6-17)12-22(13-21)8-7-20(32)31-22/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,31,32)/t15-,21?,22?/m1/s1
InChIKeyILLNQXIXVZJYQL-IYJORBIASA-N
XLogP6.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one (CID 10288672) is 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one is C[C@@H](OCC1(c2ccccc2)CC2(CCC(=O)N2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one?
The InChIKey is ILLNQXIXVZJYQL-IYJORBIASA-N. The full InChI is InChI=1S/C24H23F6NO2/c1-15(16-9-18(23(25,26)27)11-19(10-16)24(28,29)30)33-14-21(17-5-3-2-4-6-17)12-22(13-21)8-7-20(32)31-22/h2-6,9-11,15H,7-8,12-14H2,1H3,(H,31,32)/t15-,21?,22?/m1/s1.
What are the key properties of 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one?
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one has a molecular weight of 471.44 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 10288672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).