2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide

C39H40F5N3O3S — CID 134133827

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
SMILESCOCCN1CCC(N(CC23CC(c4ccc(C(F)(F)F)cc4)(C2)C3)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H40F5N3O3S/c1-50-18-17-45-15-13-29(14-16-45)47(25-37-22-38(23-37,24-37)27-9-11-28(12-10-27)39(42,43)44)34(49)20-46-32-8-3-2-6-30(32)33(48)19-35(46)51-21-26-5-4-7-31(40)36(26)41/h2-12,19,29H,13-18,20-25H2,1H3
InChIKeyOPXGHSPVDWRDSQ-UHFFFAOYSA-N
MW725.82 g/mol
LogP7.65
Rot. Bonds12

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide (PubChem CID 134133827) has the molecular formula C39H40F5N3O3S and a molecular weight of 725.82 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
PubChem CID134133827
Molecular FormulaC39H40F5N3O3S
Molecular Weight725.82 g/mol
Exact Mass725.27
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide
SMILESCOCCN1CCC(N(CC23CC(c4ccc(C(F)(F)F)cc4)(C2)C3)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1
InChIInChI=1S/C39H40F5N3O3S/c1-50-18-17-45-15-13-29(14-16-45)47(25-37-22-38(23-37,24-37)27-9-11-28(12-10-27)39(42,43)44)34(49)20-46-32-8-3-2-6-30(32)33(48)19-35(46)51-21-26-5-4-7-31(40)36(26)41/h2-12,19,29H,13-18,20-25H2,1H3
InChIKeyOPXGHSPVDWRDSQ-UHFFFAOYSA-N
XLogP7.65
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.82
LogP ≤ 57.65
H-Bond Donors ≤ 50
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-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide (CID 134133827) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide is COCCN1CCC(N(CC23CC(c4ccc(C(F)(F)F)cc4)(C2)C3)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
The InChIKey is OPXGHSPVDWRDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F5N3O3S/c1-50-18-17-45-15-13-29(14-16-45)47(25-37-22-38(23-37,24-37)27-9-11-28(12-10-27)39(42,43)44)34(49)20-46-32-8-3-2-6-30(32)33(48)19-35(46)51-21-26-5-4-7-31(40)36(26)41/h2-12,19,29H,13-18,20-25H2,1H3.
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxoquinolin-1-yl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide has a molecular weight of 725.82 g/mol, XLogP of 7.65, 12 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-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]acetamide is sourced from PubChem (CID 134133827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).