sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate

C30H35F3N3NaO4 — CID 160599842

About sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate

sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate (PubChem CID 160599842) has the molecular formula C30H35F3N3NaO4 and a molecular weight of 581.61 g/mol. Its IUPAC name is sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate
• PubChem CID: 160599842
• Molecular Formula: C30H35F3N3NaO4
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.25
• IUPAC Name: sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate
• SMILES: C.CC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCC(C)C2.[Na+]
• InChI: InChI=1S/C29H32F3N3O4.CH4.Na/c1-3-23(19-6-8-21(9-7-19)26(38)33-16-14-24(36)37)35-27(39)25(34-28(35)15-4-5-18(2)17-28)20-10-12-22(13-11-20)29(30,31)32;;/h6-13,18,23H,3-5,14-17H2,1-2H3,(H,33,38)(H,36,37);1H4;/q;;+1/p-1/t18?,23-,28?;;/m1../s1
• InChIKey: RECXGOGALWKSGZ-INNGGBJQSA-M
• XLogP: 1.90
• TPSA: 101.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate?

The IUPAC name of sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate (CID 160599842) is sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate.

What is the SMILES notation for sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate?

The canonical SMILES for sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate is C.CC[C@H](c1ccc(C(=O)NCCC(=O)[O-])cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCCC(C)C2.[Na+].

What is the InChIKey of sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate?

The InChIKey is RECXGOGALWKSGZ-INNGGBJQSA-M. The full InChI is InChI=1S/C29H32F3N3O4.CH4.Na/c1-3-23(19-6-8-21(9-7-19)26(38)33-16-14-24(36)37)35-27(39)25(34-28(35)15-4-5-18(2)17-28)20-10-12-22(13-11-20)29(30,31)32;;/h6-13,18,23H,3-5,14-17H2,1-2H3,(H,33,38)(H,36,37);1H4;/q;;+1/p-1/t18?,23-,28?;;/m1../s1.

What are the key properties of sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate?

sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate has a molecular weight of 581.61 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;3-[[4-[(1R)-1-[7-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoate is sourced from PubChem (CID 160599842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).