[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

C23H24F3NO2 — CID 54587106

IUPAC[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccc(C(F)(F)F)c2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)18-10-6-9-17(15-18)22(29)13-14-27(20-12-5-4-11-19(20)22)21(28)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,29H,4-5,11-14H2/t19-,20-,22-/m0/s1
InChIKeyKZVPSNWFEGOKEX-ONTIZHBOSA-N
MW403.44 g/mol
LogP5.00
Rot. Bonds2

About [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (PubChem CID 54587106) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
PubChem CID54587106
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccc(C(F)(F)F)c2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)18-10-6-9-17(15-18)22(29)13-14-27(20-12-5-4-11-19(20)22)21(28)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,29H,4-5,11-14H2/t19-,20-,22-/m0/s1
InChIKeyKZVPSNWFEGOKEX-ONTIZHBOSA-N
XLogP5.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone 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

(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-chlorophenyl)methanone
CID 54587075
N-methyl-N-phenethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 11632811
N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylmethylbenzamide
CID 15987307
(S)-N-(trans-4-Fluorocyclohexyl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 15987476
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-Nethylbenzamide
CID 24895553
(S)-N-(cis-4-Phenyl)cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895554
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 24895660
N-cyclopropyl-N-((1r,4S)-4-hydroxy-4-phenylcyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25017526
(4-Fluoro-phenyl)-[3-(2-fluoro-phenyl)-3-hydroxy-8-aza-bicyclo[3.2.1]oct-8-yl]-methanone
CID 644810
cis-((4R,4aS,8aR)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)(phenyl)methanone
CID 1202067
(4-Fluoro-phenyl)-[3-(4-fluoro-phenyl)-3-hydroxy-8-aza-bicyclo[3.2.1]oct-8-yl]-methanone
CID 3230861

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (CID 54587106) is [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@](O)(c2cccc(C(F)(F)F)c2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The InChIKey is KZVPSNWFEGOKEX-ONTIZHBOSA-N. The full InChI is InChI=1S/C23H24F3NO2/c24-23(25,26)18-10-6-9-17(15-18)22(29)13-14-27(20-12-5-4-11-19(20)22)21(28)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,29H,4-5,11-14H2/t19-,20-,22-/m0/s1.
What are the key properties of [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
[(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone has a molecular weight of 403.44 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aS)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54587106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).