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

C21H19F4N3O2 — CID 68726262

IUPAC2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCC(Oc1cccc(F)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C21H19F4N3O2/c1-14(30-16-5-2-4-15(22)12-16)20(29)28-10-8-27(9-11-28)19-7-3-6-18(17(19)13-26)21(23,24)25/h2-7,12,14H,8-11H2,1H3
InChIKeyKBFLSFAOSJIDCZ-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.83
Rot. Bonds4

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

2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 68726262) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID68726262
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCC(Oc1cccc(F)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2C#N)CC1
InChIInChI=1S/C21H19F4N3O2/c1-14(30-16-5-2-4-15(22)12-16)20(29)28-10-8-27(9-11-28)19-7-3-6-18(17(19)13-26)21(23,24)25/h2-7,12,14H,8-11H2,1H3
InChIKeyKBFLSFAOSJIDCZ-UHFFFAOYSA-N
XLogP3.83
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86925847
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 25130619
2-(3-fluorophenoxy)-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060436
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 86926716
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
1-[2-(3-fluorophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146213
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
2-(2,4-difluorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17217725
4-[2-(3-fluorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 68726262) is 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is CC(Oc1cccc(F)c1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2C#N)CC1.
What is the InChIKey of 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is KBFLSFAOSJIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-14(30-16-5-2-4-15(22)12-16)20(29)28-10-8-27(9-11-28)19-7-3-6-18(17(19)13-26)21(23,24)25/h2-7,12,14H,8-11H2,1H3.
What are the key properties of 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 421.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluorophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68726262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).