2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate

C40H41BrF5N3O5 — CID 171825604

About 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate

2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate (PubChem CID 171825604) has the molecular formula C40H41BrF5N3O5 and a molecular weight of 818.68 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate
• PubChem CID: 171825604
• Molecular Formula: C40H41BrF5N3O5
• Molecular Weight: 818.68 g/mol
• Exact Mass: 817.21
• IUPAC Name: 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate
• SMILES: CCOC(C)=O.Cc1cccc(O)c1-c1cc(CNC(=O)C(c2cccc(Br)c2)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c(F)c(C2CC2)c1
• InChI: InChI=1S/C36H33BrF5N3O3.C4H8O2/c1-20-4-2-7-30(46)32(20)24-12-25(33(39)28(14-24)21-8-9-21)16-43-35(48)34(22-5-3-6-26(37)13-22)45-17-23(10-11-44-18-27(38)19-44)29(15-31(45)47)36(40,41)42;1-3-6-4(2)5/h2-7,12-15,17,21,27,34,46H,8-11,16,18-19H2,1H3,(H,43,48);3H2,1-2H3
• InChIKey: OGQYPXQXXQKGGF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.68
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The IUPAC name of 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate (CID 171825604) is 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate.

What is the SMILES notation for 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The canonical SMILES for 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate is CCOC(C)=O.Cc1cccc(O)c1-c1cc(CNC(=O)C(c2cccc(Br)c2)n2cc(CCN3CC(F)C3)c(C(F)(F)F)cc2=O)c(F)c(C2CC2)c1.

What is the InChIKey of 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

The InChIKey is OGQYPXQXXQKGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrF5N3O3.C4H8O2/c1-20-4-2-7-30(46)32(20)24-12-25(33(39)28(14-24)21-8-9-21)16-43-35(48)34(22-5-3-6-26(37)13-22)45-17-23(10-11-44-18-27(38)19-44)29(15-31(45)47)36(40,41)42;1-3-6-4(2)5/h2-7,12-15,17,21,27,34,46H,8-11,16,18-19H2,1H3,(H,43,48);3H2,1-2H3.

What are the key properties of 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate?

2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate has a molecular weight of 818.68 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-N-[[3-cyclopropyl-2-fluoro-5-(2-hydroxy-6-methylphenyl)phenyl]methyl]-2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetamide;ethyl acetate is sourced from PubChem (CID 171825604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).