(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C21H23F3N2O — CID 9021238

IUPAC(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1C
InChIInChI=1S/C21H23F3N2O/c1-15-6-7-18(12-16(15)2)20(27)26-10-8-25(9-11-26)14-17-4-3-5-19(13-17)21(22,23)24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZUSVBOWWWWNZPD-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.28
Rot. Bonds3

About (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 9021238) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID9021238
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1C
InChIInChI=1S/C21H23F3N2O/c1-15-6-7-18(12-16(15)2)20(27)26-10-8-25(9-11-26)14-17-4-3-5-19(13-17)21(22,23)24/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyZUSVBOWWWWNZPD-UHFFFAOYSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 9021238) is (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ZUSVBOWWWWNZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-15-6-7-18(12-16(15)2)20(27)26-10-8-25(9-11-26)14-17-4-3-5-19(13-17)21(22,23)24/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 376.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 9021238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).