3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one

C22H21BrF3N3O — CID 135127197

IUPAC3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c(=O)c1Br
InChIInChI=1S/C22H21BrF3N3O/c1-14-20(23)21(30)18-7-2-15(12-19(18)27-14)13-28-8-10-29(11-9-28)17-5-3-16(4-6-17)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,30)
InChIKeyXHIOVRQHMFXLGL-UHFFFAOYSA-N
MW480.33 g/mol
LogP4.94
Rot. Bonds3

About 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one

3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 135127197) has the molecular formula C22H21BrF3N3O and a molecular weight of 480.33 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID135127197
Molecular FormulaC22H21BrF3N3O
Molecular Weight480.33 g/mol
Exact Mass479.08
IUPAC Name3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c(=O)c1Br
InChIInChI=1S/C22H21BrF3N3O/c1-14-20(23)21(30)18-7-2-15(12-19(18)27-14)13-28-8-10-29(11-9-28)17-5-3-16(4-6-17)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,30)
InChIKeyXHIOVRQHMFXLGL-UHFFFAOYSA-N
XLogP4.94
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 90507437
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
4-[4-[(1-methoxy-5-oxo-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile
CID 146221543
8-[[4-(4-bromophenyl)piperazin-1-yl]methyl]-10-methyl-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
CID 134595845
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
3-[1-sulfanyl-6-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674775
dimethyl 2-[[3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]anilino]methylidene]propanedioate
CID 135127201
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one (CID 135127197) is 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one is Cc1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is XHIOVRQHMFXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O/c1-14-20(23)21(30)18-7-2-15(12-19(18)27-14)13-28-8-10-29(11-9-28)17-5-3-16(4-6-17)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H,27,30).
What are the key properties of 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 480.33 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 135127197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).