2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile

C24H24F3N3O3 — CID 55939657

IUPAC2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O3/c1-16(2)21(33-20-10-6-3-7-17(20)15-28)23(32)30-13-11-29(12-14-30)22(31)18-8-4-5-9-19(18)24(25,26)27/h3-10,16,21H,11-14H2,1-2H3
InChIKeyBAUHULXCXPDBKZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.97
Rot. Bonds5

About 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile

2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile (PubChem CID 55939657) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
PubChem CID55939657
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H24F3N3O3/c1-16(2)21(33-20-10-6-3-7-17(20)15-28)23(32)30-13-11-29(12-14-30)22(31)18-8-4-5-9-19(18)24(25,26)27/h3-10,16,21H,11-14H2,1-2H3
InChIKeyBAUHULXCXPDBKZ-UHFFFAOYSA-N
XLogP3.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 95607137
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55939522
2-(2-cyanophenoxy)-N,3-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 55939527
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939418
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
2-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55975529

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile (CID 55939657) is 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile is CC(C)C(Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile?
The InChIKey is BAUHULXCXPDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-16(2)21(33-20-10-6-3-7-17(20)15-28)23(32)30-13-11-29(12-14-30)22(31)18-8-4-5-9-19(18)24(25,26)27/h3-10,16,21H,11-14H2,1-2H3.
What are the key properties of 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile?
2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile has a molecular weight of 459.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55939657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).