2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C43H43F5N4O8 — CID 44535962

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44535962) has the molecular formula C43H43F5N4O8 and a molecular weight of 838.83 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44535962
• Molecular Formula: C43H43F5N4O8
• Molecular Weight: 838.83 g/mol
• Exact Mass: 838.30
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(C)CC3)c2n1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C39H37F5N4O2.C4H6O6/c1-25-6-17-33-35(49)22-32(16-13-29-4-3-5-34(40)37(29)41)48(38(33)45-25)24-36(50)47(31-18-20-46(2)21-19-31)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)39(42,43)44;5-1(3(7)8)2(6)4(9)10/h3-12,14-15,17,22,31H,13,16,18-21,23-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: VWXYXUKTUXIAQK-LREBCSMRSA-N
• XLogP: 5.45
• TPSA: 173.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-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]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44535962) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-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]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-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]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is Cc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C3CCN(C)CC3)c2n1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is VWXYXUKTUXIAQK-LREBCSMRSA-N. The full InChI is InChI=1S/C39H37F5N4O2.C4H6O6/c1-25-6-17-33-35(49)22-32(16-13-29-4-3-5-34(40)37(29)41)48(38(33)45-25)24-36(50)47(31-18-20-46(2)21-19-31)23-26-7-9-27(10-8-26)28-11-14-30(15-12-28)39(42,43)44;5-1(3(7)8)2(6)4(9)10/h3-12,14-15,17,22,31H,13,16,18-21,23-24H2,1-2H3;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]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 838.83 g/mol, XLogP of 5.45, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(1-methylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44535962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).