2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

C21H19BrF3N3O2 — CID 25130619

IUPAC2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C21H19BrF3N3O2/c22-15-3-1-4-16(13-15)30-12-7-20(29)28-10-8-27(9-11-28)19-6-2-5-18(17(19)14-26)21(23,24)25/h1-6,13H,7-12H2
InChIKeyLYWRJTBEBFCVAM-UHFFFAOYSA-N
MW482.30 g/mol
LogP4.46
Rot. Bonds5

About 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile

2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 25130619) has the molecular formula C21H19BrF3N3O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID25130619
Molecular FormulaC21H19BrF3N3O2
Molecular Weight482.30 g/mol
Exact Mass481.06
IUPAC Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cccc1C(F)(F)F
InChIInChI=1S/C21H19BrF3N3O2/c22-15-3-1-4-16(13-15)30-12-7-20(29)28-10-8-27(9-11-28)19-6-2-5-18(17(19)14-26)21(23,24)25/h1-6,13H,7-12H2
InChIKeyLYWRJTBEBFCVAM-UHFFFAOYSA-N
XLogP4.46
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564118
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
2-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 38619089
3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
3-(4-fluorophenoxy)-1-[4-[2-[(E)-methoxyiminomethyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 25130282
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 25130619) is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is N#Cc1c(N2CCN(C(=O)CCOc3cccc(Br)c3)CC2)cccc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is LYWRJTBEBFCVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2/c22-15-3-1-4-16(13-15)30-12-7-20(29)28-10-8-27(9-11-28)19-6-2-5-18(17(19)14-26)21(23,24)25/h1-6,13H,7-12H2.
What are the key properties of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 482.30 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25130619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).