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

C40H39F5N4O — CID 162557537

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 162557537) has the molecular formula C40H39F5N4O and a molecular weight of 686.77 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 162557537
• Molecular Formula: C40H39F5N4O
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.30
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [H]/N=c1\cc(CCc2cccc(F)c2F)n(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(CC)CC2)c2ccccc12
• InChI: InChI=1S/C40H39F5N4O/c1-2-47-22-20-32(21-23-47)49(25-27-10-12-28(13-11-27)29-14-17-31(18-15-29)40(43,44)45)38(50)26-48-33(19-16-30-6-5-8-35(41)39(30)42)24-36(46)34-7-3-4-9-37(34)48/h3-15,17-18,24,32,46H,2,16,19-23,25-26H2,1H3/b46-36+
• InChIKey: OQUDLUUSRHDVMB-YSYMSCJYSA-N
• XLogP: 8.38
• TPSA: 52.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 162557537) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [H]/N=c1\cc(CCc2cccc(F)c2F)n(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(CC)CC2)c2ccccc12.

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

The InChIKey is OQUDLUUSRHDVMB-YSYMSCJYSA-N. The full InChI is InChI=1S/C40H39F5N4O/c1-2-47-22-20-32(21-23-47)49(25-27-10-12-28(13-11-27)29-14-17-31(18-15-29)40(43,44)45)38(50)26-48-33(19-16-30-6-5-8-35(41)39(30)42)24-36(46)34-7-3-4-9-37(34)48/h3-15,17-18,24,32,46H,2,16,19-23,25-26H2,1H3/b46-36+.

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 686.77 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 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-iminoquinolin-1-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 162557537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).