2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid

C31H27F5N4O4 — CID 146584683

About 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid

2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid (PubChem CID 146584683) has the molecular formula C31H27F5N4O4 and a molecular weight of 614.57 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
• PubChem CID: 146584683
• Molecular Formula: C31H27F5N4O4
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
• SMILES: Cc1cnc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3ccccc23)nc1C
• InChI: InChI=1S/C31H27F5N4O4/c1-16-14-37-28(38-17(16)2)22-8-7-18(20-5-3-4-6-21(20)22)11-25(30(42)43)39-29(41)27-23(32)12-19(13-24(27)33)40-9-10-44-15-26(40)31(34,35)36/h3-8,12-14,25-26H,9-11,15H2,1-2H3,(H,39,41)(H,42,43)
• InChIKey: NGOLPXAPJQYREC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid?

The IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid (CID 146584683) is 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid.

What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid?

The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid is Cc1cnc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCOCC4C(F)(F)F)cc3F)C(=O)O)c3ccccc23)nc1C.

What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid?

The InChIKey is NGOLPXAPJQYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N4O4/c1-16-14-37-28(38-17(16)2)22-8-7-18(20-5-3-4-6-21(20)22)11-25(30(42)43)39-29(41)27-23(32)12-19(13-24(27)33)40-9-10-44-15-26(40)31(34,35)36/h3-8,12-14,25-26H,9-11,15H2,1-2H3,(H,39,41)(H,42,43).

What are the key properties of 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid?

2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 614.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 146584683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).