2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane

C43H47F5N2O4S — CID 143758584

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane (PubChem CID 143758584) has the molecular formula C43H47F5N2O4S and a molecular weight of 782.92 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane.

Molecular Properties

• Compound Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane
• PubChem CID: 143758584
• Molecular Formula: C43H47F5N2O4S
• Molecular Weight: 782.92 g/mol
• Exact Mass: 782.32
• IUPAC Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane
• SMILES: CCCC(CCC)ON(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.CCCOC
• InChI: InChI=1S/C39H37F5N2O3S.C4H10O/c1-3-8-31(9-4-2)49-46(23-26-14-16-27(17-15-26)28-18-20-30(21-19-28)39(42,43)44)36(48)24-45-34-13-6-5-11-32(34)35(47)22-37(45)50-25-29-10-7-12-33(40)38(29)41;1-3-4-5-2/h5-7,10-22,31H,3-4,8-9,23-25H2,1-2H3;3-4H2,1-2H3
• InChIKey: HVFPTUIZQGLSEI-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane?

The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane (CID 143758584) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane.

What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane?

The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane is CCCC(CCC)ON(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.CCCOC.

What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane?

The InChIKey is HVFPTUIZQGLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5N2O3S.C4H10O/c1-3-8-31(9-4-2)49-46(23-26-14-16-27(17-15-26)28-18-20-30(21-19-28)39(42,43)44)36(48)24-45-34-13-6-5-11-32(34)35(47)22-37(45)50-25-29-10-7-12-33(40)38(29)41;1-3-4-5-2/h5-7,10-22,31H,3-4,8-9,23-25H2,1-2H3;3-4H2,1-2H3.

What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane?

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane has a molecular weight of 782.92 g/mol, XLogP of 11.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-heptan-4-yloxy-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;1-methoxypropane is sourced from PubChem (CID 143758584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).