(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C21H23F3N2O3 — CID 1148190

IUPAC(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H23F3N2O3/c1-28-17-11-16(12-18(13-17)29-2)20(27)26-9-7-25(8-10-26)14-15-5-3-4-6-19(15)21(22,23)24/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyJYZGTYPWUNFLRA-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.68
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 1148190) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID1148190
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H23F3N2O3/c1-28-17-11-16(12-18(13-17)29-2)20(27)26-9-7-25(8-10-26)14-15-5-3-4-6-19(15)21(22,23)24/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyJYZGTYPWUNFLRA-UHFFFAOYSA-N
XLogP3.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 1148190) is (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is JYZGTYPWUNFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-28-17-11-16(12-18(13-17)29-2)20(27)26-9-7-25(8-10-26)14-15-5-3-4-6-19(15)21(22,23)24/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 408.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1148190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).