2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C39H36F5N3O3S — CID 44536568

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C39H36F5N3O3S/c40-33-6-3-4-29(38(33)41)25-51-37-22-35(49)32-5-1-2-7-34(32)47(37)24-36(50)46(31-16-18-45(19-17-31)20-21-48)23-26-8-10-27(11-9-26)28-12-14-30(15-13-28)39(42,43)44/h1-15,22,31,48H,16-21,23-25H2
InChIKeyZCPHVDVXOCTVKZ-UHFFFAOYSA-N
MW721.79 g/mol
LogP7.74
Rot. Bonds11

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44536568) has the molecular formula C39H36F5N3O3S and a molecular weight of 721.79 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID44536568
Molecular FormulaC39H36F5N3O3S
Molecular Weight721.79 g/mol
Exact Mass721.24
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCO)CC1
InChIInChI=1S/C39H36F5N3O3S/c40-33-6-3-4-29(38(33)41)25-51-37-22-35(49)32-5-1-2-7-34(32)47(37)24-36(50)46(31-16-18-45(19-17-31)20-21-48)23-26-8-10-27(11-9-26)28-12-14-30(15-13-28)39(42,43)44/h1-15,22,31,48H,16-21,23-25H2
InChIKeyZCPHVDVXOCTVKZ-UHFFFAOYSA-N
XLogP7.74
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.79
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44536568) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-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-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is O=C(Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCO)CC1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is ZCPHVDVXOCTVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F5N3O3S/c40-33-6-3-4-29(38(33)41)25-51-37-22-35(49)32-5-1-2-7-34(32)47(37)24-36(50)46(31-16-18-45(19-17-31)20-21-48)23-26-8-10-27(11-9-26)28-12-14-30(15-13-28)39(42,43)44/h1-15,22,31,48H,16-21,23-25H2.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 721.79 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 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-[1-(2-hydroxyethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44536568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).