2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C39H33F5N4O2 — CID 10129456

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10129456) has the molecular formula C39H33F5N4O2 and a molecular weight of 684.71 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 10129456
• Molecular Formula: C39H33F5N4O2
• Molecular Weight: 684.71 g/mol
• Exact Mass: 684.25
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(CCCn1ccnc1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C39H33F5N4O2/c40-34-7-3-5-30(38(34)41)15-18-32-23-36(49)33-6-1-2-8-35(33)48(32)25-37(50)47(21-4-20-46-22-19-45-26-46)24-27-9-11-28(12-10-27)29-13-16-31(17-14-29)39(42,43)44/h1-3,5-14,16-17,19,22-23,26H,4,15,18,20-21,24-25H2
• InChIKey: AHXZCZHAUVSGPA-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 60.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10129456) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(CCCn1ccnc1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is AHXZCZHAUVSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F5N4O2/c40-34-7-3-5-30(38(34)41)15-18-32-23-36(49)33-6-1-2-8-35(33)48(32)25-37(50)47(21-4-20-46-22-19-45-26-46)24-27-9-11-28(12-10-27)29-13-16-31(17-14-29)39(42,43)44/h1-3,5-14,16-17,19,22-23,26H,4,15,18,20-21,24-25H2.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 684.71 g/mol, XLogP of 8.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-(3-imidazol-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10129456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).