N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C21H23BrF3N3O — CID 144889014

IUPACN-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23BrF3N3O/c1-2-27-8-10-28(11-9-27)14-16-7-6-15(12-19(16)21(23,24)25)20(29)26-18-5-3-4-17(22)13-18/h3-7,12-13H,2,8-11,14H2,1H3,(H,26,29)
InChIKeyLEKJLRHBIYENJC-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.86
Rot. Bonds5

About N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 144889014) has the molecular formula C21H23BrF3N3O and a molecular weight of 470.33 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID144889014
Molecular FormulaC21H23BrF3N3O
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC NameN-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23BrF3N3O/c1-2-27-8-10-28(11-9-27)14-16-7-6-15(12-19(16)21(23,24)25)20(29)26-18-5-3-4-17(22)13-18/h3-7,12-13H,2,8-11,14H2,1H3,(H,26,29)
InChIKeyLEKJLRHBIYENJC-UHFFFAOYSA-N
XLogP4.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 53340420
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 16745811
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
CID 16745810
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-(imidazo[1,2-b]pyridazin-3-ylmethylamino)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 164612969

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 144889014) is N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LEKJLRHBIYENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O/c1-2-27-8-10-28(11-9-27)14-16-7-6-15(12-19(16)21(23,24)25)20(29)26-18-5-3-4-17(22)13-18/h3-7,12-13H,2,8-11,14H2,1H3,(H,26,29).
What are the key properties of N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 470.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144889014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).