N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid

C23H24F6N4O6 — CID 162305560

About N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid (PubChem CID 162305560) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162305560
• Molecular Formula: C23H24F6N4O6
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCCO)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C21H23F3N4O4.C2HF3O2/c1-12(14-4-7-17(32-9-8-29)16(10-14)21(22,23)24)27-18(30)11-19(31)28-15-5-2-13(3-6-15)20(25)26;3-2(4,5)1(6)7/h2-7,10,12,29H,8-9,11H2,1H3,(H3,25,26)(H,27,30)(H,28,31);(H,6,7)/t12-;/m0./s1
• InChIKey: DHUMXPRJLYZZEC-YDALLXLXSA-N
• XLogP: 3.20
• TPSA: 174.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid (CID 162305560) is N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(OCCO)c(C(F)(F)F)c2)cc1.

What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is DHUMXPRJLYZZEC-YDALLXLXSA-N. The full InChI is InChI=1S/C21H23F3N4O4.C2HF3O2/c1-12(14-4-7-17(32-9-8-29)16(10-14)21(22,23)24)27-18(30)11-19(31)28-15-5-2-13(3-6-15)20(25)26;3-2(4,5)1(6)7/h2-7,10,12,29H,8-9,11H2,1H3,(H3,25,26)(H,27,30)(H,28,31);(H,6,7)/t12-;/m0./s1.

What are the key properties of N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid?

N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.46 g/mol, XLogP of 3.20, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162305560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).