6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde

C21H23F3N2O4 — CID 174685561

IUPAC6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CNCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O4/c1-28-18-4-3-5-19(29-2)20(18)17-11-25-10-15(13-27)26(17)12-14-6-8-16(9-7-14)30-21(22,23)24/h3-9,13,15,17,25H,10-12H2,1-2H3
InChIKeyPJWXMTUFIJAPSK-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.32
Rot. Bonds7

About 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde

6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde (PubChem CID 174685561) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
PubChem CID174685561
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CNCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O4/c1-28-18-4-3-5-19(29-2)20(18)17-11-25-10-15(13-27)26(17)12-14-6-8-16(9-7-14)30-21(22,23)24/h3-9,13,15,17,25H,10-12H2,1-2H3
InChIKeyPJWXMTUFIJAPSK-UHFFFAOYSA-N
XLogP3.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde (CID 174685561) is 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde is COc1cccc(OC)c1C1CNCC(C=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde?
The InChIKey is PJWXMTUFIJAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-28-18-4-3-5-19(29-2)20(18)17-11-25-10-15(13-27)26(17)12-14-6-8-16(9-7-14)30-21(22,23)24/h3-9,13,15,17,25H,10-12H2,1-2H3.
What are the key properties of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde?
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde has a molecular weight of 424.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174685561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).