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

C41H40F5N3O2 — CID 10122854

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10122854) has the molecular formula C41H40F5N3O2 and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 10122854
• Molecular Formula: C41H40F5N3O2
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.30
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: CCN1CCC(CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
• InChI: InChI=1S/C41H40F5N3O2/c1-2-47-22-20-29(21-23-47)26-48(25-28-10-12-30(13-11-28)31-14-17-33(18-15-31)41(44,45)46)39(51)27-49-34(19-16-32-6-5-8-36(42)40(32)43)24-38(50)35-7-3-4-9-37(35)49/h3-15,17-18,24,29H,2,16,19-23,25-27H2,1H3
• InChIKey: QDIKJGYQTAFOIK-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10122854) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-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-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN1CCC(CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.

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

The InChIKey is QDIKJGYQTAFOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N3O2/c1-2-47-22-20-29(21-23-47)26-48(25-28-10-12-30(13-11-28)31-14-17-33(18-15-31)41(44,45)46)39(51)27-49-34(19-16-32-6-5-8-36(42)40(32)43)24-38(50)35-7-3-4-9-37(35)49/h3-15,17-18,24,29H,2,16,19-23,25-27H2,1H3.

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 701.78 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10122854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).