2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

C19H21BrFN3O — CID 100699557

IUPAC2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(Cc2cccnc2)CCN1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C19H21BrFN3O/c1-14-12-23(13-16-3-2-6-22-11-16)7-8-24(14)19(25)10-15-4-5-18(21)17(20)9-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3/t14-/m0/s1
InChIKeyTZWCZVPKUOUAPR-AWEZNQCLSA-N
MW406.30 g/mol
LogP3.26
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 100699557) has the molecular formula C19H21BrFN3O and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID100699557
Molecular FormulaC19H21BrFN3O
Molecular Weight406.30 g/mol
Exact Mass405.09
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(Cc2cccnc2)CCN1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C19H21BrFN3O/c1-14-12-23(13-16-3-2-6-22-11-16)7-8-24(14)19(25)10-15-4-5-18(21)17(20)9-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3/t14-/m0/s1
InChIKeyTZWCZVPKUOUAPR-AWEZNQCLSA-N
XLogP3.26
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone (CID 100699557) is 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is C[C@H]1CN(Cc2cccnc2)CCN1C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is TZWCZVPKUOUAPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21BrFN3O/c1-14-12-23(13-16-3-2-6-22-11-16)7-8-24(14)19(25)10-15-4-5-18(21)17(20)9-15/h2-6,9,11,14H,7-8,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 406.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 100699557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).