N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide

C52H49Cl2F3N6O6 — CID 87720305

IUPACN-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C26H23ClF3N3O3.C26H26ClN3O3/c1-16-2-3-19(25(35)32-12-10-18(11-13-32)17-4-7-21(27)8-5-17)14-22(16)31-24(34)20-6-9-23(26(28,29)30)33(36)15-20;1-17-3-5-21(15-24(17)28-25(31)22-6-4-18(2)30(33)16-22)26(32)29-13-11-20(12-14-29)19-7-9-23(27)10-8-19/h2-9,14-15,18H,10-13H2,1H3,(H,31,34);3-10,15-16,20H,11-14H2,1-2H3,(H,28,31)
InChIKeyIRZZTWZVWWFNHV-UHFFFAOYSA-N
MW981.90 g/mol
LogP10.44
Rot. Bonds8

About N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide

N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide (PubChem CID 87720305) has the molecular formula C52H49Cl2F3N6O6 and a molecular weight of 981.90 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide
PubChem CID87720305
Molecular FormulaC52H49Cl2F3N6O6
Molecular Weight981.90 g/mol
Exact Mass980.30
IUPAC NameN-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C26H23ClF3N3O3.C26H26ClN3O3/c1-16-2-3-19(25(35)32-12-10-18(11-13-32)17-4-7-21(27)8-5-17)14-22(16)31-24(34)20-6-9-23(26(28,29)30)33(36)15-20;1-17-3-5-21(15-24(17)28-25(31)22-6-4-18(2)30(33)16-22)26(32)29-13-11-20(12-14-29)19-7-9-23(27)10-8-19/h2-9,14-15,18H,10-13H2,1H3,(H,31,34);3-10,15-16,20H,11-14H2,1-2H3,(H,28,31)
InChIKeyIRZZTWZVWWFNHV-UHFFFAOYSA-N
XLogP10.44
TPSA152.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.90
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide (CID 87720305) is N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide is Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C(F)(F)F)[n+]([O-])c1.Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccc(C)[n+]([O-])c1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide?
The InChIKey is IRZZTWZVWWFNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3.C26H26ClN3O3/c1-16-2-3-19(25(35)32-12-10-18(11-13-32)17-4-7-21(27)8-5-17)14-22(16)31-24(34)20-6-9-23(26(28,29)30)33(36)15-20;1-17-3-5-21(15-24(17)28-25(31)22-6-4-18(2)30(33)16-22)26(32)29-13-11-20(12-14-29)19-7-9-23(27)10-8-19/h2-9,14-15,18H,10-13H2,1H3,(H,31,34);3-10,15-16,20H,11-14H2,1-2H3,(H,28,31).
What are the key properties of N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide?
N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide has a molecular weight of 981.90 g/mol, XLogP of 10.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-methyl-1-oxidopyridin-1-ium-3-carboxamide;N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87720305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).