2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C37H29F5N4O2S — CID 10312573

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10312573) has the molecular formula C37H29F5N4O2S and a molecular weight of 688.72 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 10312573
• Molecular Formula: C37H29F5N4O2S
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.19
• IUPAC Name: 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(CCc1cnc[nH]1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C37H29F5N4O2S/c38-31-6-3-4-27(36(31)39)22-49-35-18-33(47)30-5-1-2-7-32(30)46(35)21-34(48)45(17-16-29-19-43-23-44-29)20-24-8-10-25(11-9-24)26-12-14-28(15-13-26)37(40,41)42/h1-15,18-19,23H,16-17,20-22H2,(H,43,44)
• InChIKey: DURYVDQVHCBZAK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10312573) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(CCc1cnc[nH]1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is DURYVDQVHCBZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F5N4O2S/c38-31-6-3-4-27(36(31)39)22-49-35-18-33(47)30-5-1-2-7-32(30)46(35)21-34(48)45(17-16-29-19-43-23-44-29)20-24-8-10-25(11-9-24)26-12-14-28(15-13-26)37(40,41)42/h1-15,18-19,23H,16-17,20-22H2,(H,43,44).

What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 688.72 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10312573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).