1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C24H28F3N3O2 — CID 92549420

IUPAC1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H28F3N3O2/c1-17(31)30-9-3-4-18-14-19(7-8-22(18)30)23(32)16-28-10-12-29(13-11-28)21-6-2-5-20(15-21)24(25,26)27/h2,5-8,14-15,23,32H,3-4,9-13,16H2,1H3/t23-/m1/s1
InChIKeyBFYFUCIXTTYJIJ-HSZRJFAPSA-N
MW447.50 g/mol
LogP3.86
Rot. Bonds4

About 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 92549420) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID92549420
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H28F3N3O2/c1-17(31)30-9-3-4-18-14-19(7-8-22(18)30)23(32)16-28-10-12-29(13-11-28)21-6-2-5-20(15-21)24(25,26)27/h2,5-8,14-15,23,32H,3-4,9-13,16H2,1H3/t23-/m1/s1
InChIKeyBFYFUCIXTTYJIJ-HSZRJFAPSA-N
XLogP3.86
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16677020
1-[6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 46954781
1-[6-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 92553059
1-[4-(dimethylamino)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 71774827
1-[5-[(1S)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydroindol-1-yl]ethanone
CID 92665737
1-[6-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965248
1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51872122
cyclopropyl-[6-[(1S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51588951
1-[6-[1-hydroxy-2-(3-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16672044
1-[6-[(1S)-1-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 51593609
1-[6-[(1R)-1-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 92553061
1-[6-[1-hydroxy-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46965244

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 92549420) is 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BFYFUCIXTTYJIJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-17(31)30-9-3-4-18-14-19(7-8-22(18)30)23(32)16-28-10-12-29(13-11-28)21-6-2-5-20(15-21)24(25,26)27/h2,5-8,14-15,23,32H,3-4,9-13,16H2,1H3/t23-/m1/s1.
What are the key properties of 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 447.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 92549420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).