5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

C26H31F6NO2 — CID 142808003

IUPAC5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCc1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CCC2(CCC2)N1
InChIInChI=1S/C11H10F6O.C8H10.C7H11NO/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2-8-6-4-3-5-7-8;9-6-2-5-7(8-6)3-1-4-7/h3-6H,1-2H3;3-7H,2H2,1H3;1-5H2,(H,8,9)
InChIKeyRQJRLVUCSTYUEE-UHFFFAOYSA-N
MW503.53 g/mol
LogP7.50
Rot. Bonds3

About 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene

5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 142808003) has the molecular formula C26H31F6NO2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID142808003
Molecular FormulaC26H31F6NO2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCc1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CCC2(CCC2)N1
InChIInChI=1S/C11H10F6O.C8H10.C7H11NO/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2-8-6-4-3-5-7-8;9-6-2-5-7(8-6)3-1-4-7/h3-6H,1-2H3;3-7H,2H2,1H3;1-5H2,(H,8,9)
InChIKeyRQJRLVUCSTYUEE-UHFFFAOYSA-N
XLogP7.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 10127439
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-3-phenylcyclobutanecarboxamide
CID 10173890
(S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-5-phenylpyrrolidin-2-one
CID 10194796
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(pyrrolidin-1-yl)methanone
CID 10239346
(3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-methyl-5-phenylpyrrolidin-2-one
CID 44560754
1-Amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-1-azaspiro[3.3]heptan-2-one
CID 10127613
1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one
CID 10152510
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one
CID 10216965
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-6-azaspiro[3.4]octan-7-one
CID 10238735
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5-azaspiro[3.4]octan-6-one
CID 10288672

Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene (CID 142808003) is 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is CCc1ccccc1.COC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C1CCC2(CCC2)N1.
What is the InChIKey of 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is RQJRLVUCSTYUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O.C8H10.C7H11NO/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-2-8-6-4-3-5-7-8;9-6-2-5-7(8-6)3-1-4-7/h3-6H,1-2H3;3-7H,2H2,1H3;1-5H2,(H,8,9).
What are the key properties of 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene?
5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 503.53 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[3.4]octan-6-one;ethylbenzene;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 142808003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).