1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C24H32F3N3O3 — CID 59285728

IUPAC1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C24H32F3N3O3/c1-17(31)28-13-14-29(16-24(25,26)27)21(15-28)22(32)30-12-11-23(33,18-7-3-2-4-8-18)19-9-5-6-10-20(19)30/h2-4,7-8,19-21,33H,5-6,9-16H2,1H3/t19-,20+,21?,23-/m0/s1
InChIKeyWFDKJYGAWFGBDP-FANLQWHUSA-N
MW467.53 g/mol
LogP2.76
Rot. Bonds3

About 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 59285728) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID59285728
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C24H32F3N3O3/c1-17(31)28-13-14-29(16-24(25,26)27)21(15-28)22(32)30-12-11-23(33,18-7-3-2-4-8-18)19-9-5-6-10-20(19)30/h2-4,7-8,19-21,33H,5-6,9-16H2,1H3/t19-,20+,21?,23-/m0/s1
InChIKeyWFDKJYGAWFGBDP-FANLQWHUSA-N
XLogP2.76
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 59285728) is 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is WFDKJYGAWFGBDP-FANLQWHUSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-17(31)28-13-14-29(16-24(25,26)27)21(15-28)22(32)30-12-11-23(33,18-7-3-2-4-8-18)19-9-5-6-10-20(19)30/h2-4,7-8,19-21,33H,5-6,9-16H2,1H3/t19-,20+,21?,23-/m0/s1.
What are the key properties of 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 467.53 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 59285728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).