N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C18H18BrF3N4O — CID 123646492

IUPACN-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18BrF3N4O/c19-14-3-4-24-16(10-14)25-17(27)12-1-2-13(15(9-12)18(20,21)22)11-26-7-5-23-6-8-26/h1-4,9-10,23H,5-8,11H2,(H,24,25,27)
InChIKeyJGOXWIFCRWZPEJ-UHFFFAOYSA-N
MW443.27 g/mol
LogP3.52
Rot. Bonds4

About N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 123646492) has the molecular formula C18H18BrF3N4O and a molecular weight of 443.27 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID123646492
Molecular FormulaC18H18BrF3N4O
Molecular Weight443.27 g/mol
Exact Mass442.06
IUPAC NameN-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H18BrF3N4O/c19-14-3-4-24-16(10-14)25-17(27)12-1-2-13(15(9-12)18(20,21)22)11-26-7-5-23-6-8-26/h1-4,9-10,23H,5-8,11H2,(H,24,25,27)
InChIKeyJGOXWIFCRWZPEJ-UHFFFAOYSA-N
XLogP3.52
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144888679
4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123881371
N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 162595890
4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-pyridin-3-ylbenzamide
CID 70992760
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123281405
N-[4-[2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123199597
6-bromo-N-(4-bromo-2-pyridinyl)naphthalene-2-carboxamide
CID 102820628
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154186444

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 123646492) is N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)ccn1)c1ccc(CN2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is JGOXWIFCRWZPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O/c19-14-3-4-24-16(10-14)25-17(27)12-1-2-13(15(9-12)18(20,21)22)11-26-7-5-23-6-8-26/h1-4,9-10,23H,5-8,11H2,(H,24,25,27).
What are the key properties of N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 443.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123646492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).