(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone

C20H22F3N2O2+ — CID 4754563

IUPAC(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-18-4-2-3-16(13-18)19(26)25-11-9-24(10-12-25)14-15-5-7-17(8-6-15)20(21,22)23/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyOWBAGEURYPKTLQ-UHFFFAOYSA-O
MW379.40 g/mol
LogP2.25
Rot. Bonds4

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

(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4754563) has the molecular formula C20H22F3N2O2+ and a molecular weight of 379.40 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4754563
Molecular FormulaC20H22F3N2O2+
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H21F3N2O2/c1-27-18-4-2-3-16(13-18)19(26)25-11-9-24(10-12-25)14-15-5-7-17(8-6-15)20(21,22)23/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyOWBAGEURYPKTLQ-UHFFFAOYSA-O
XLogP2.25
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
(3-fluorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4755342
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744262
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone (CID 4754563) is (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is COc1cccc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is OWBAGEURYPKTLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F3N2O2/c1-27-18-4-2-3-16(13-18)19(26)25-11-9-24(10-12-25)14-15-5-7-17(8-6-15)20(21,22)23/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone?
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 379.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4754563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).