tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate

C41H40F5N3O4S — CID 10147161

About tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 10147161) has the molecular formula C41H40F5N3O4S and a molecular weight of 765.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate
• PubChem CID: 10147161
• Molecular Formula: C41H40F5N3O4S
• Molecular Weight: 765.85 g/mol
• Exact Mass: 765.27
• IUPAC Name: tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H40F5N3O4S/c1-5-47(39(52)53-40(2,3)4)21-22-48(24-27-13-15-28(16-14-27)29-17-19-31(20-18-29)41(44,45)46)36(51)25-49-34-12-7-6-10-32(34)35(50)23-37(49)54-26-30-9-8-11-33(42)38(30)43/h6-20,23H,5,21-22,24-26H2,1-4H3
• InChIKey: QMOCVRZRQGGHLL-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.85
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate (CID 10147161) is tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate is CCN(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate?

The InChIKey is QMOCVRZRQGGHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N3O4S/c1-5-47(39(52)53-40(2,3)4)21-22-48(24-27-13-15-28(16-14-27)29-17-19-31(20-18-29)41(44,45)46)36(51)25-49-34-12-7-6-10-32(34)35(50)23-37(49)54-26-30-9-8-11-33(42)38(30)43/h6-20,23H,5,21-22,24-26H2,1-4H3.

What are the key properties of tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate?

tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 765.85 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 10147161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).