(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide

C22H26F3N3O2 — CID 175717815

IUPAC(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-13-11-12-28(30)14(2)19(13)15-5-9-18(10-6-15)27-21(29)20(26)16-3-7-17(8-4-16)22(23,24)25/h5-6,9-12,16-17,20H,3-4,7-8,26H2,1-2H3,(H,27,29)/t16?,17?,20-/m0/s1
InChIKeyAGVZATAAXPXEFJ-UHYCVJNDSA-N
MW421.46 g/mol
LogP4.24
Rot. Bonds4

About (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide

(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 175717815) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID175717815
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O2/c1-13-11-12-28(30)14(2)19(13)15-5-9-18(10-6-15)27-21(29)20(26)16-3-7-17(8-4-16)22(23,24)25/h5-6,9-12,16-17,20H,3-4,7-8,26H2,1-2H3,(H,27,29)/t16?,17?,20-/m0/s1
InChIKeyAGVZATAAXPXEFJ-UHYCVJNDSA-N
XLogP4.24
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]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

(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
CID 163275733
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
CID 170425442
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
(2S)-2-amino-2-cyclohexyl-N-[4-(3,5-dimethyl-4-pyridinyl)phenyl]acetamide
CID 163275805
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719
N-[(1S)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 164514376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide (CID 175717815) is (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C(F)(F)F)CC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is AGVZATAAXPXEFJ-UHYCVJNDSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-13-11-12-28(30)14(2)19(13)15-5-9-18(10-6-15)27-21(29)20(26)16-3-7-17(8-4-16)22(23,24)25/h5-6,9-12,16-17,20H,3-4,7-8,26H2,1-2H3,(H,27,29)/t16?,17?,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide?
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 175717815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).