2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one

C24H26F3NO2 — CID 70879408

IUPAC2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one
SMILESCc1cc([C@@H](C)OCC2(c3ccccc3)CC3(CNC(=O)C3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3NO2/c1-16-8-18(10-20(9-16)24(25,26)27)17(2)30-15-23(19-6-4-3-5-7-19)12-22(13-23)11-21(29)28-14-22/h3-10,17H,11-15H2,1-2H3,(H,28,29)/t17-,22?,23?/m1/s1
InChIKeyOWIQBIWTDSDZFI-UIFUMHDPSA-N
MW417.47 g/mol
LogP5.33
Rot. Bonds5

About 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one

2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one (PubChem CID 70879408) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one
PubChem CID70879408
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one
SMILESCc1cc([C@@H](C)OCC2(c3ccccc3)CC3(CNC(=O)C3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3NO2/c1-16-8-18(10-20(9-16)24(25,26)27)17(2)30-15-23(19-6-4-3-5-7-19)12-22(13-23)11-21(29)28-14-22/h3-10,17H,11-15H2,1-2H3,(H,28,29)/t17-,22?,23?/m1/s1
InChIKeyOWIQBIWTDSDZFI-UIFUMHDPSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-1-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-pyrrolidin-2-one
CID 10128086
cis-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-N-methyl-3-phenylcyclobutanecarboxamide
CID 10151946
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(piperidin-1-yl)methanone
CID 10218122
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-N,N-dimethyl-3-phenylcyclobutanecarboxamide
CID 10239000
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(pyrrolidin-1-yl)methanone
CID 10239346
4-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-2-one
CID 71583092
(6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
CID 71716527
(6R)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenylazepan-2-one
CID 71718963

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one?
The IUPAC name of 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one (CID 70879408) is 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one is Cc1cc([C@@H](C)OCC2(c3ccccc3)CC3(CNC(=O)C3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one?
The InChIKey is OWIQBIWTDSDZFI-UIFUMHDPSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-16-8-18(10-20(9-16)24(25,26)27)17(2)30-15-23(19-6-4-3-5-7-19)12-22(13-23)11-21(29)28-14-22/h3-10,17H,11-15H2,1-2H3,(H,28,29)/t17-,22?,23?/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one?
2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one has a molecular weight of 417.47 g/mol, XLogP of 5.33, 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-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one is sourced from PubChem (CID 70879408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).