N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C20H25F3N4O2+2 — CID 9288400

IUPACN-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-14-3-5-17(29-2)16(11-14)25-19(28)13-26-7-9-27(10-8-26)18-6-4-15(12-24-18)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,25,28)/p+2
InChIKeyPGDVCJDSVUFAGX-UHFFFAOYSA-P
MW410.44 g/mol
LogP1.18
Rot. Bonds5

About N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288400) has the molecular formula C20H25F3N4O2+2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
PubChem CID9288400
Molecular FormulaC20H25F3N4O2+2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C20H23F3N4O2/c1-14-3-5-17(29-2)16(11-14)25-19(28)13-26-7-9-27(10-8-26)18-6-4-15(12-24-18)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,25,28)/p+2
InChIKeyPGDVCJDSVUFAGX-UHFFFAOYSA-P
XLogP1.18
TPSA60.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 2533242
N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288488
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
N'-[2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 9288222
N-cyclohexyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288514
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
N-(2-methoxy-5-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543828
N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288424
N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288366
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288400) is N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is COc1ccc(C)cc1NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is PGDVCJDSVUFAGX-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23F3N4O2/c1-14-3-5-17(29-2)16(11-14)25-19(28)13-26-7-9-27(10-8-26)18-6-4-15(12-24-18)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,25,28)/p+2.
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 410.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).