3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride

C20H20Br2ClF3N2O — CID 87628270

IUPAC3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Br)cc1.Cl
InChIInChI=1S/C20H19Br2F3N2O.ClH/c1-27(19(28)13-8-14(20(23,24)25)10-16(22)9-13)18-6-7-26-11-17(18)12-2-4-15(21)5-3-12;/h2-5,8-10,17-18,26H,6-7,11H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyNCIJRINLLCUISP-CJRXIRLBSA-N
MW556.65 g/mol
LogP5.87
Rot. Bonds3

About 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride

3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87628270) has the molecular formula C20H20Br2ClF3N2O and a molecular weight of 556.65 g/mol. Its IUPAC name is 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID87628270
Molecular FormulaC20H20Br2ClF3N2O
Molecular Weight556.65 g/mol
Exact Mass553.96
IUPAC Name3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Br)cc1.Cl
InChIInChI=1S/C20H19Br2F3N2O.ClH/c1-27(19(28)13-8-14(20(23,24)25)10-16(22)9-13)18-6-7-26-11-17(18)12-2-4-15(21)5-3-12;/h2-5,8-10,17-18,26H,6-7,11H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyNCIJRINLLCUISP-CJRXIRLBSA-N
XLogP5.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87628130
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
N-methyl-N-[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 86631370
N-[(3R,4S)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631302
3-bromo-N-[3-(3,4-dichlorophenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 87627608
N-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87629571
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4S)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318265
4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68932762
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576
N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937476

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride (CID 87628270) is 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCNC[C@H]1c1ccc(Br)cc1.Cl.
What is the InChIKey of 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is NCIJRINLLCUISP-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H19Br2F3N2O.ClH/c1-27(19(28)13-8-14(20(23,24)25)10-16(22)9-13)18-6-7-26-11-17(18)12-2-4-15(21)5-3-12;/h2-5,8-10,17-18,26H,6-7,11H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride?
3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 556.65 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87628270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).