(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one

C26H31F3N2O2 — CID 140549003

IUPAC(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C([C@H](Cc1ccccc1)NCC(F)(F)F)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C26H31F3N2O2/c27-26(28,29)18-30-22(17-19-9-3-1-4-10-19)24(32)31-16-15-25(33,20-11-5-2-6-12-20)21-13-7-8-14-23(21)31/h1-6,9-12,21-23,30,33H,7-8,13-18H2/t21-,22+,23+,25?/m1/s1
InChIKeySQEVKIMTQXKWFB-ICIDBNQLSA-N
MW460.54 g/mol
LogP4.43
Rot. Bonds6

About (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one

(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 140549003) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID140549003
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one
SMILESO=C([C@H](Cc1ccccc1)NCC(F)(F)F)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C26H31F3N2O2/c27-26(28,29)18-30-22(17-19-9-3-1-4-10-19)24(32)31-16-15-25(33,20-11-5-2-6-12-20)21-13-7-8-14-23(21)31/h1-6,9-12,21-23,30,33H,7-8,13-18H2/t21-,22+,23+,25?/m1/s1
InChIKeySQEVKIMTQXKWFB-ICIDBNQLSA-N
XLogP4.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one 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

(2S)-1-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-pyridin-3-yl-2-(2,2,2-trifluoroethylamino)propan-1-one
CID 59285661
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
CID 140549069
1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 70773237
1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 59285497
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 56892819
[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
CID 59285574
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
CID 59285609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one (CID 140549003) is (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one is O=C([C@H](Cc1ccccc1)NCC(F)(F)F)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is SQEVKIMTQXKWFB-ICIDBNQLSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c27-26(28,29)18-30-22(17-19-9-3-1-4-10-19)24(32)31-16-15-25(33,20-11-5-2-6-12-20)21-13-7-8-14-23(21)31/h1-6,9-12,21-23,30,33H,7-8,13-18H2/t21-,22+,23+,25?/m1/s1.
What are the key properties of (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one?
(2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 460.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-phenyl-2-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 140549003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).