(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one

C20H28BrF3N2O — CID 143122230

IUPAC(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one
SMILESCC(=O)C(CCCN1CCC(C)CC1)Cc1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C20H28BrF3N2O/c1-13-5-8-26(9-6-13)7-3-4-16(14(2)27)10-15-11-17(20(22,23)24)19(25)18(21)12-15/h11-13,16H,3-10,25H2,1-2H3
InChIKeyKINLLSYXCIPIMI-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.31
Rot. Bonds7

About (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one

(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one (PubChem CID 143122230) has the molecular formula C20H28BrF3N2O and a molecular weight of 449.36 g/mol. Its IUPAC name is (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one
PubChem CID143122230
Molecular FormulaC20H28BrF3N2O
Molecular Weight449.36 g/mol
Exact Mass448.13
IUPAC Name(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one
SMILESCC(=O)C(CCCN1CCC(C)CC1)Cc1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C20H28BrF3N2O/c1-13-5-8-26(9-6-13)7-3-4-16(14(2)27)10-15-11-17(20(22,23)24)19(25)18(21)12-15/h11-13,16H,3-10,25H2,1-2H3
InChIKeyKINLLSYXCIPIMI-UHFFFAOYSA-N
XLogP5.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-bromo-5-trifluoromethylphenyl)-N,N-diprop ylethylamine
CID 9842139
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
CID 22765851
4'-Amino-3'-bromo-2-tert. butylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 86736063
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-[ethyl(methyl)amino]ethanone;hydrochloride
CID 161376470
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone
CID 13355632
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
CID 13355633
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone
CID 13355634
[4-Amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 102142209
(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-methyl-1-(4-piperazin-1-ylpiperidin-1-yl)propan-1-one
CID 147722961
(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]hexan-2-one
CID 148657589
(3R)-4-[4-amino-3-bromo-5-(1,1-difluoroethyl)phenyl]-3-methylbutan-2-one
CID 149134228
(3R)-4-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 153110695

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one?
The IUPAC name of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one (CID 143122230) is (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one.
What is the SMILES notation for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one?
The canonical SMILES for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one is CC(=O)C(CCCN1CCC(C)CC1)Cc1cc(Br)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one?
The InChIKey is KINLLSYXCIPIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF3N2O/c1-13-5-8-26(9-6-13)7-3-4-16(14(2)27)10-15-11-17(20(22,23)24)19(25)18(21)12-15/h11-13,16H,3-10,25H2,1-2H3.
What are the key properties of (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one?
(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one has a molecular weight of 449.36 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one is sourced from PubChem (CID 143122230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).