2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid

C17H23F9N4O5 — CID 86597570

IUPAC2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(CCCN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F9N4O5/c18-15(19,20)12(33)27-4-1-6-29(7-2-5-28-13(34)16(21,22)23)8-3-9-30(10-11(31)32)14(35)17(24,25)26/h1-10H2,(H,27,33)(H,28,34)(H,31,32)
InChIKeyFNERIQARDQQCJF-UHFFFAOYSA-N
MW534.38 g/mol
LogP1.29
Rot. Bonds14

About 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 86597570) has the molecular formula C17H23F9N4O5 and a molecular weight of 534.38 g/mol. Its IUPAC name is 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID86597570
Molecular FormulaC17H23F9N4O5
Molecular Weight534.38 g/mol
Exact Mass534.15
IUPAC Name2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(CCCN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F9N4O5/c18-15(19,20)12(33)27-4-1-6-29(7-2-5-28-13(34)16(21,22)23)8-3-9-30(10-11(31)32)14(35)17(24,25)26/h1-10H2,(H,27,33)(H,28,34)(H,31,32)
InChIKeyFNERIQARDQQCJF-UHFFFAOYSA-N
XLogP1.29
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 86597570) is 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)CN(CCCN(CCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is FNERIQARDQQCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9N4O5/c18-15(19,20)12(33)27-4-1-6-29(7-2-5-28-13(34)16(21,22)23)8-3-9-30(10-11(31)32)14(35)17(24,25)26/h1-10H2,(H,27,33)(H,28,34)(H,31,32).
What are the key properties of 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 534.38 g/mol, XLogP of 1.29, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]propyl-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 86597570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).