2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide

C32H34Cl2F2N2O3 — CID 123245950

About 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide

2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide (PubChem CID 123245950) has the molecular formula C32H34Cl2F2N2O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide
• PubChem CID: 123245950
• Molecular Formula: C32H34Cl2F2N2O3
• Molecular Weight: 603.54 g/mol
• Exact Mass: 602.19
• IUPAC Name: 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide
• SMILES: CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)CCCCC(C)(C)CO)ccc2Cl)cc1N1CC(F)C1
• InChI: InChI=1S/C32H34Cl2F2N2O3/c1-32(2,19-39)14-5-4-9-29(40)21-10-12-24(33)23(15-21)20-11-13-27(28(16-20)38-17-22(35)18-38)37(3)31(41)30-25(34)7-6-8-26(30)36/h6-8,10-13,15-16,22,39H,4-5,9,14,17-19H2,1-3H3
• InChIKey: PALREOSLRVYTOL-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide?

The IUPAC name of 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide (CID 123245950) is 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide?

The canonical SMILES for 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)CCCCC(C)(C)CO)ccc2Cl)cc1N1CC(F)C1.

What is the InChIKey of 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide?

The InChIKey is PALREOSLRVYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2F2N2O3/c1-32(2,19-39)14-5-4-9-29(40)21-10-12-24(33)23(15-21)20-11-13-27(28(16-20)38-17-22(35)18-38)37(3)31(41)30-25(34)7-6-8-26(30)36/h6-8,10-13,15-16,22,39H,4-5,9,14,17-19H2,1-3H3.

What are the key properties of 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide?

2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide has a molecular weight of 603.54 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 123245950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).