2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid

C30H35F3N4O6 — CID 11642914

IUPAC2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O4.C2HF3O2/c1-2-23(33)10-4-3-5-11-24(31-27(34)28(35)32-14-16-36-17-15-32)26-29-19-25(30-26)22-13-12-20-8-6-7-9-21(20)18-22;3-2(4,5)1(6)7/h6-9,12-13,18-19,24H,2-5,10-11,14-17H2,1H3,(H,29,30)(H,31,34);(H,6,7)/t24-;/m0./s1
InChIKeyXVGPMJIRIRTPRC-JIDHJSLPSA-N
MW604.63 g/mol
LogP4.81
Rot. Bonds10

About 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid

2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid (PubChem CID 11642914) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid
PubChem CID11642914
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O4.C2HF3O2/c1-2-23(33)10-4-3-5-11-24(31-27(34)28(35)32-14-16-36-17-15-32)26-29-19-25(30-26)22-13-12-20-8-6-7-9-21(20)18-22;3-2(4,5)1(6)7/h6-9,12-13,18-19,24H,2-5,10-11,14-17H2,1H3,(H,29,30)(H,31,34);(H,6,7)/t24-;/m0./s1
InChIKeyXVGPMJIRIRTPRC-JIDHJSLPSA-N
XLogP4.81
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid (CID 11642914) is 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)C(=O)N1CCOCC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XVGPMJIRIRTPRC-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H34N4O4.C2HF3O2/c1-2-23(33)10-4-3-5-11-24(31-27(34)28(35)32-14-16-36-17-15-32)26-29-19-25(30-26)22-13-12-20-8-6-7-9-21(20)18-22;3-2(4,5)1(6)7/h6-9,12-13,18-19,24H,2-5,10-11,14-17H2,1H3,(H,29,30)(H,31,34);(H,6,7)/t24-;/m0./s1.
What are the key properties of 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid?
2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.63 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]-2-oxoacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11642914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).