2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C48H51F5N4O9 — CID 44529514

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCN2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C44H45F5N4O3.C4H6O6/c45-39-6-3-4-34(43(39)46)14-17-37-28-41(54)38-5-1-2-7-40(38)52(37)30-42(55)53(36-18-20-50(21-19-36)22-23-51-24-26-56-27-25-51)29-31-8-10-32(11-9-31)33-12-15-35(16-13-33)44(47,48)49;5-1(3(7)8)2(6)4(9)10/h1-13,15-16,28,36H,14,17-27,29-30H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeySFEGFMIDHNUVQT-LREBCSMRSA-N
MW922.95 g/mol
LogP5.45
Rot. Bonds15

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44529514) has the molecular formula C48H51F5N4O9 and a molecular weight of 922.95 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44529514
Molecular FormulaC48H51F5N4O9
Molecular Weight922.95 g/mol
Exact Mass922.36
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCN2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C44H45F5N4O3.C4H6O6/c45-39-6-3-4-34(43(39)46)14-17-37-28-41(54)38-5-1-2-7-40(38)52(37)30-42(55)53(36-18-20-50(21-19-36)22-23-51-24-26-56-27-25-51)29-31-8-10-32(11-9-31)33-12-15-35(16-13-33)44(47,48)49;5-1(3(7)8)2(6)4(9)10/h1-13,15-16,28,36H,14,17-27,29-30H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeySFEGFMIDHNUVQT-LREBCSMRSA-N
XLogP5.45
TPSA173.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.95
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-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-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44529514) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(CCN2CCOCC2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is SFEGFMIDHNUVQT-LREBCSMRSA-N. The full InChI is InChI=1S/C44H45F5N4O3.C4H6O6/c45-39-6-3-4-34(43(39)46)14-17-37-28-41(54)38-5-1-2-7-40(38)52(37)30-42(55)53(36-18-20-50(21-19-36)22-23-51-24-26-56-27-25-51)29-31-8-10-32(11-9-31)33-12-15-35(16-13-33)44(47,48)49;5-1(3(7)8)2(6)4(9)10/h1-13,15-16,28,36H,14,17-27,29-30H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 922.95 g/mol, XLogP of 5.45, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44529514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).