2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one

C32H33F5N4O5 — CID 156638544

About 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one

2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one (PubChem CID 156638544) has the molecular formula C32H33F5N4O5 and a molecular weight of 648.63 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one
• PubChem CID: 156638544
• Molecular Formula: C32H33F5N4O5
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.24
• IUPAC Name: 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one
• SMILES: CC.Cc1ccc(-c2cc3cnccc3n(C)c2=O)cc1.O=C(O)CNC(=O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F
• InChI: InChI=1S/C16H14N2O.C14H13F5N2O4.C2H6/c1-11-3-5-12(6-4-11)14-9-13-10-17-8-7-15(13)18(2)16(14)19;15-8-3-7(21-1-2-25-6-10(21)14(17,18)19)4-9(16)12(8)13(24)20-5-11(22)23;1-2/h3-10H,1-2H3;3-4,10H,1-2,5-6H2,(H,20,24)(H,22,23);1-2H3
• InChIKey: WSLNRFXSBQLOAD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one?

The IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one (CID 156638544) is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one.

What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one?

The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one is CC.Cc1ccc(-c2cc3cnccc3n(C)c2=O)cc1.O=C(O)CNC(=O)c1c(F)cc(N2CCOCC2C(F)(F)F)cc1F.

What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one?

The InChIKey is WSLNRFXSBQLOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.C14H13F5N2O4.C2H6/c1-11-3-5-12(6-4-11)14-9-13-10-17-8-7-15(13)18(2)16(14)19;15-8-3-7(21-1-2-25-6-10(21)14(17,18)19)4-9(16)12(8)13(24)20-5-11(22)23;1-2/h3-10H,1-2H3;3-4,10H,1-2,5-6H2,(H,20,24)(H,22,23);1-2H3.

What are the key properties of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one?

2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one has a molecular weight of 648.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]acetic acid;ethane;1-methyl-3-(4-methylphenyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 156638544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).