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

C21H23F3N2O — CID 100934736

IUPAC1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O/c1-2-20(27)17-5-3-16(4-6-17)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)21(22,23)24/h3-10H,2,11-15H2,1H3
InChIKeyNBRUTAUZBDXMMC-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.62
Rot. Bonds5

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

1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one (PubChem CID 100934736) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
PubChem CID100934736
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O/c1-2-20(27)17-5-3-16(4-6-17)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)21(22,23)24/h3-10H,2,11-15H2,1H3
InChIKeyNBRUTAUZBDXMMC-UHFFFAOYSA-N
XLogP4.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
CID 42168373
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618
4-[4-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazin-1-yl]phenol
CID 87852247
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 58576928
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one (CID 100934736) is 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one is CCC(=O)c1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one?
The InChIKey is NBRUTAUZBDXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-2-20(27)17-5-3-16(4-6-17)15-25-11-13-26(14-12-25)19-9-7-18(8-10-19)21(22,23)24/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one?
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one has a molecular weight of 376.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 100934736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).