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

C46H48F5N3O8 — CID 44529485

IUPACN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C42H42F5N3O2.C4H6O6/c1-41(2,3)48-23-21-33(22-24-48)50(26-28-11-13-29(14-12-28)30-15-18-32(19-16-30)42(45,46)47)39(52)27-49-34(20-17-31-7-6-9-36(43)40(31)44)25-38(51)35-8-4-5-10-37(35)49;5-1(3(7)8)2(6)4(9)10/h4-16,18-19,25,33H,17,20-24,26-27H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyZGAPSDNJLLPRGS-LREBCSMRSA-N
MW865.89 g/mol
LogP6.92
Rot. Bonds12

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

N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44529485) has the molecular formula C46H48F5N3O8 and a molecular weight of 865.89 g/mol. Its IUPAC name is N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44529485
Molecular FormulaC46H48F5N3O8
Molecular Weight865.89 g/mol
Exact Mass865.34
IUPAC NameN-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C42H42F5N3O2.C4H6O6/c1-41(2,3)48-23-21-33(22-24-48)50(26-28-11-13-29(14-12-28)30-15-18-32(19-16-30)42(45,46)47)39(52)27-49-34(20-17-31-7-6-9-36(43)40(31)44)25-38(51)35-8-4-5-10-37(35)49;5-1(3(7)8)2(6)4(9)10/h4-16,18-19,25,33H,17,20-24,26-27H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyZGAPSDNJLLPRGS-LREBCSMRSA-N
XLogP6.92
TPSA160.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.89
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-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 N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44529485) is N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is ZGAPSDNJLLPRGS-LREBCSMRSA-N. The full InChI is InChI=1S/C42H42F5N3O2.C4H6O6/c1-41(2,3)48-23-21-33(22-24-48)50(26-28-11-13-29(14-12-28)30-15-18-32(19-16-30)42(45,46)47)39(52)27-49-34(20-17-31-7-6-9-36(43)40(31)44)25-38(51)35-8-4-5-10-37(35)49;5-1(3(7)8)2(6)4(9)10/h4-16,18-19,25,33H,17,20-24,26-27H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 865.89 g/mol, XLogP of 6.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpiperidin-4-yl)-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinolin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44529485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).