1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide

C29H25ClF3N5O3 — CID 143198901

About 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide

1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide (PubChem CID 143198901) has the molecular formula C29H25ClF3N5O3 and a molecular weight of 584.00 g/mol. Its IUPAC name is 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide.

Molecular Properties

• Compound Name: 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide
• PubChem CID: 143198901
• Molecular Formula: C29H25ClF3N5O3
• Molecular Weight: 584.00 g/mol
• Exact Mass: 583.16
• IUPAC Name: 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)ccc1C[N+](C)(C)[O-]
• InChI: InChI=1S/C29H25ClF3N5O3/c1-17-21(10-12-26(35-17)29(31,32)33)28(40)37-25-14-18(7-8-19(25)16-38(2,3)41)27(39)36-20-9-11-23(30)22(15-20)24-6-4-5-13-34-24/h4-15H,16H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: GZOXNRYHYRKSGS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide?

The IUPAC name of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide (CID 143198901) is 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide.

What is the SMILES notation for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide?

The canonical SMILES for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)ccc1C[N+](C)(C)[O-].

What is the InChIKey of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide?

The InChIKey is GZOXNRYHYRKSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O3/c1-17-21(10-12-26(35-17)29(31,32)33)28(40)37-25-14-18(7-8-19(25)16-38(2,3)41)27(39)36-20-9-11-23(30)22(15-20)24-6-4-5-13-34-24/h4-15H,16H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide?

1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide has a molecular weight of 584.00 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]-2-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 143198901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).