N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C42H42F5N3O8S — CID 71002193

IUPACN-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)C(C)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H36F5N3O2S.C4H6O6/c1-4-44(5-2)25(3)45(22-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(41,42)43)35(48)23-46-33-12-7-6-10-31(33)34(47)21-36(46)49-24-29-9-8-11-32(39)37(29)40;5-1(3(7)8)2(6)4(9)10/h6-21,25H,4-5,22-24H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySYDUGMYEJLNCFD-UHFFFAOYSA-N
MW843.87 g/mol
LogP6.85
Rot. Bonds15

About N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 71002193) has the molecular formula C42H42F5N3O8S and a molecular weight of 843.87 g/mol. Its IUPAC name is N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID71002193
Molecular FormulaC42H42F5N3O8S
Molecular Weight843.87 g/mol
Exact Mass843.26
IUPAC NameN-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)C(C)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H36F5N3O2S.C4H6O6/c1-4-44(5-2)25(3)45(22-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(41,42)43)35(48)23-46-33-12-7-6-10-31(33)34(47)21-36(46)49-24-29-9-8-11-32(39)37(29)40;5-1(3(7)8)2(6)4(9)10/h6-21,25H,4-5,22-24H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySYDUGMYEJLNCFD-UHFFFAOYSA-N
XLogP6.85
TPSA160.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.87
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 71002193) is N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CCN(CC)C(C)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is SYDUGMYEJLNCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N3O2S.C4H6O6/c1-4-44(5-2)25(3)45(22-26-13-15-27(16-14-26)28-17-19-30(20-18-28)38(41,42)43)35(48)23-46-33-12-7-6-10-31(33)34(47)21-36(46)49-24-29-9-8-11-32(39)37(29)40;5-1(3(7)8)2(6)4(9)10/h6-21,25H,4-5,22-24H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 843.87 g/mol, XLogP of 6.85, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylamino)ethyl]-2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 71002193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).