(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

C25H30F3N3O2 — CID 59285661

IUPAC(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
SMILESO=C([C@H](Cc1cccnc1)NCC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)17-30-21(15-18-7-6-13-29-16-18)23(32)31-14-12-24(33,19-8-2-1-3-9-19)20-10-4-5-11-22(20)31/h1-3,6-9,13,16,20-22,30,33H,4-5,10-12,14-15,17H2/t20-,21-,22+,24-/m0/s1
InChIKeyFZDOOOVHYQGSKZ-YCSHWKNNSA-N
MW461.53 g/mol
LogP3.82
Rot. Bonds6

About (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

(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 (PubChem CID 59285661) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59285661
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name(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
SMILESO=C([C@H](Cc1cccnc1)NCC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C25H30F3N3O2/c26-25(27,28)17-30-21(15-18-7-6-13-29-16-18)23(32)31-14-12-24(33,19-8-2-1-3-9-19)20-10-4-5-11-22(20)31/h1-3,6-9,13,16,20-22,30,33H,4-5,10-12,14-15,17H2/t20-,21-,22+,24-/m0/s1
InChIKeyFZDOOOVHYQGSKZ-YCSHWKNNSA-N
XLogP3.82
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 140548878
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 57445749
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 59285544
4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
CID 54586108
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]-(3-phenylphenyl)methanone
CID 140549023
tert-butyl 3-[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 140548960
[2-[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]phenyl]-phenylmethanone
CID 59285619
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 59285551

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@H](Cc1cccnc1)NCC(F)(F)F)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of (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?
The InChIKey is FZDOOOVHYQGSKZ-YCSHWKNNSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c26-25(27,28)17-30-21(15-18-7-6-13-29-16-18)23(32)31-14-12-24(33,19-8-2-1-3-9-19)20-10-4-5-11-22(20)31/h1-3,6-9,13,16,20-22,30,33H,4-5,10-12,14-15,17H2/t20-,21-,22+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59285661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).