N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide

C20H23BrFN3O — CID 8704016

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyFRNYNSBGAVOOCN-HNNXBMFYSA-N
MW420.33 g/mol
LogP3.59
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (PubChem CID 8704016) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
PubChem CID8704016
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyFRNYNSBGAVOOCN-HNNXBMFYSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 2534176
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8528890
N-[1-(4-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 4779861
N'-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetohydrazide
CID 1280805
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 86825537
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546590
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (CID 8704016) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide is C[C@H](NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The InChIKey is FRNYNSBGAVOOCN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-15(16-2-4-17(21)5-3-16)23-20(26)14-24-10-12-25(13-11-24)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide has a molecular weight of 420.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8704016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).