3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one

C17H23F3N2O — CID 712559

IUPAC3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O/c1-13(2)11-16(23)22-9-7-21(8-10-22)12-14-3-5-15(6-4-14)17(18,19)20/h3-6,13H,7-12H2,1-2H3
InChIKeyQGEXXUFSKMJFCT-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.40
Rot. Bonds4

About 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 712559) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
PubChem CID712559
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O/c1-13(2)11-16(23)22-9-7-21(8-10-22)12-14-3-5-15(6-4-14)17(18,19)20/h3-6,13H,7-12H2,1-2H3
InChIKeyQGEXXUFSKMJFCT-UHFFFAOYSA-N
XLogP3.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 16196020
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851917
Methyl-AP-237
CID 6447699
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
4,4,4-trifluoro-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
CID 23723278
N-[1-(2-fluorobenzyl)piperidin-3-yl]cyclobutanecarboxamide
CID 23723581
(4-Benzyl-piperazin-1-yl)-(4-trifluoromethyl-phenyl)-methanone
CID 562719
Cambridge id 5843732
CID 704283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one (CID 712559) is 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is QGEXXUFSKMJFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-13(2)11-16(23)22-9-7-21(8-10-22)12-14-3-5-15(6-4-14)17(18,19)20/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 712559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).