5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline

C22H23BrFN3 — CID 57444350

IUPAC5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cc(Br)ccc4F)CC3)cccc2n1
InChIInChI=1S/C22H23BrFN3/c1-16-5-7-19-21(25-16)3-2-4-22(19)27-13-11-26(12-14-27)10-9-17-15-18(23)6-8-20(17)24/h2-8,15H,9-14H2,1H3
InChIKeyNNYSDWUSHBCHFU-UHFFFAOYSA-N
MW428.35 g/mol
LogP4.81
Rot. Bonds4

About 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline

5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline (PubChem CID 57444350) has the molecular formula C22H23BrFN3 and a molecular weight of 428.35 g/mol. Its IUPAC name is 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
PubChem CID57444350
Molecular FormulaC22H23BrFN3
Molecular Weight428.35 g/mol
Exact Mass427.11
IUPAC Name5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
SMILESCc1ccc2c(N3CCN(CCc4cc(Br)ccc4F)CC3)cccc2n1
InChIInChI=1S/C22H23BrFN3/c1-16-5-7-19-21(25-16)3-2-4-22(19)27-13-11-26(12-14-27)10-9-17-15-18(23)6-8-20(17)24/h2-8,15H,9-14H2,1H3
InChIKeyNNYSDWUSHBCHFU-UHFFFAOYSA-N
XLogP4.81
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
CID 58064240
2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
CID 174516355
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355
5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608442
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4,5-dihydrotetrazolo[1,5-a]quinoline
CID 58064214
azane;6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]triazolo[1,5-a]quinoline-3-carboxylic acid
CID 173008107
5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608443
3-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3a,4-dihydro-3H-triazolo[5,1-c][1,4]benzoxazine
CID 143193470
benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
CID 68868420
1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethanone
CID 58064299
7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
CID 66685009

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline (CID 57444350) is 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline is Cc1ccc2c(N3CCN(CCc4cc(Br)ccc4F)CC3)cccc2n1.
What is the InChIKey of 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
The InChIKey is NNYSDWUSHBCHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3/c1-16-5-7-19-21(25-16)3-2-4-22(19)27-13-11-26(12-14-27)10-9-17-15-18(23)6-8-20(17)24/h2-8,15H,9-14H2,1H3.
What are the key properties of 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline?
5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline has a molecular weight of 428.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 57444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).