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

C21H24F3N2O3+ — CID 4752439

IUPAC(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c1OC
InChIInChI=1S/C21H23F3N2O3/c1-28-18-9-5-7-16(19(18)29-2)20(27)26-12-10-25(11-13-26)14-15-6-3-4-8-17(15)21(22,23)24/h3-9H,10-14H2,1-2H3/p+1
InChIKeyDAPYTCMJRSJVOO-UHFFFAOYSA-O
MW409.43 g/mol
LogP2.26
Rot. Bonds5

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

(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4752439) has the molecular formula C21H24F3N2O3+ and a molecular weight of 409.43 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4752439
Molecular FormulaC21H24F3N2O3+
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c1OC
InChIInChI=1S/C21H23F3N2O3/c1-28-18-9-5-7-16(19(18)29-2)20(27)26-12-10-25(11-13-26)14-15-6-3-4-8-17(15)21(22,23)24/h3-9H,10-14H2,1-2H3/p+1
InChIKeyDAPYTCMJRSJVOO-UHFFFAOYSA-O
XLogP2.26
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7459902
(4-fluorophenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4753830
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
naphthalen-1-yl-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7324221
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892334
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (CID 4752439) is (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is COc1cccc(C(=O)N2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is DAPYTCMJRSJVOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F3N2O3/c1-28-18-9-5-7-16(19(18)29-2)20(27)26-12-10-25(11-13-26)14-15-6-3-4-8-17(15)21(22,23)24/h3-9H,10-14H2,1-2H3/p+1.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 409.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4752439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).