2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C45H46F5N3O8 — CID 10312806

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCCN3CCCC3)cc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C41H40F5N3O2.C4H6O6/c1-47(26-29-9-12-30(13-10-29)31-14-17-33(18-15-31)41(44,45)46)39(51)27-49-34(19-16-32-7-4-8-36(42)40(32)43)25-38(50)35-20-11-28(24-37(35)49)6-5-23-48-21-2-3-22-48;5-1(3(7)8)2(6)4(9)10/h4,7-15,17-18,20,24-25H,2-3,5-6,16,19,21-23,26-27H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyCPWZVADERXCEIA-UHFFFAOYSA-N
MW851.87 g/mol
LogP6.32
Rot. Bonds15

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 10312806) has the molecular formula C45H46F5N3O8 and a molecular weight of 851.87 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID10312806
Molecular FormulaC45H46F5N3O8
Molecular Weight851.87 g/mol
Exact Mass851.32
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCCN3CCCC3)cc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C41H40F5N3O2.C4H6O6/c1-47(26-29-9-12-30(13-10-29)31-14-17-33(18-15-31)41(44,45)46)39(51)27-49-34(19-16-32-7-4-8-36(42)40(32)43)25-38(50)35-20-11-28(24-37(35)49)6-5-23-48-21-2-3-22-48;5-1(3(7)8)2(6)4(9)10/h4,7-15,17-18,20,24-25H,2-3,5-6,16,19,21-23,26-27H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyCPWZVADERXCEIA-UHFFFAOYSA-N
XLogP6.32
TPSA160.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.87
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 10312806) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccc(CCCN3CCCC3)cc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is CPWZVADERXCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F5N3O2.C4H6O6/c1-47(26-29-9-12-30(13-10-29)31-14-17-33(18-15-31)41(44,45)46)39(51)27-49-34(19-16-32-7-4-8-36(42)40(32)43)25-38(50)35-20-11-28(24-37(35)49)6-5-23-48-21-2-3-22-48;5-1(3(7)8)2(6)4(9)10/h4,7-15,17-18,20,24-25H,2-3,5-6,16,19,21-23,26-27H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 851.87 g/mol, XLogP of 6.32, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(3-pyrrolidin-1-ylpropyl)quinolin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 10312806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).