2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C45H48F5N3O8 — CID 10240552

IUPAC2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(C)C)c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C41H42F5N3O2.C4H6O6/c1-5-47(6-2)24-29-12-21-35-37(22-29)49(34(23-38(35)50)20-17-32-8-7-9-36(42)40(32)43)26-39(51)48(27(3)4)25-28-10-13-30(14-11-28)31-15-18-33(19-16-31)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h7-16,18-19,21-23,27H,5-6,17,20,24-26H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUCJQTRBCYGUFJK-UHFFFAOYSA-N
MW853.88 g/mol
LogP6.91
Rot. Bonds16

About 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 10240552) has the molecular formula C45H48F5N3O8 and a molecular weight of 853.88 g/mol. Its IUPAC name is 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID10240552
Molecular FormulaC45H48F5N3O8
Molecular Weight853.88 g/mol
Exact Mass853.34
IUPAC Name2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(C)C)c2c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C41H42F5N3O2.C4H6O6/c1-5-47(6-2)24-29-12-21-35-37(22-29)49(34(23-38(35)50)20-17-32-8-7-9-36(42)40(32)43)26-39(51)48(27(3)4)25-28-10-13-30(14-11-28)31-15-18-33(19-16-31)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h7-16,18-19,21-23,27H,5-6,17,20,24-26H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUCJQTRBCYGUFJK-UHFFFAOYSA-N
XLogP6.91
TPSA160.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.88
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 10240552) is 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CCN(CC)Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(C)C)c2c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is UCJQTRBCYGUFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F5N3O2.C4H6O6/c1-5-47(6-2)24-29-12-21-35-37(22-29)49(34(23-38(35)50)20-17-32-8-7-9-36(42)40(32)43)26-39(51)48(27(3)4)25-28-10-13-30(14-11-28)31-15-18-33(19-16-31)41(44,45)46;5-1(3(7)8)2(6)4(9)10/h7-16,18-19,21-23,27H,5-6,17,20,24-26H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 853.88 g/mol, XLogP of 6.91, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylaminomethyl)-2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-propan-2-yl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 10240552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).