(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid

C32H51F6N3O8 — CID 160847496

IUPAC(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O.O=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C18H27F3N2O5.C14H24F3NO3/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25;15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20/h1-13H2,(H,22,27);1-11H2,(H,18,21)(H,19,20)
InChIKeySIVHUKWOVBTJFR-UHFFFAOYSA-N
MW719.76 g/mol
LogP6.82
Rot. Bonds25

About (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid

(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid (PubChem CID 160847496) has the molecular formula C32H51F6N3O8 and a molecular weight of 719.76 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
PubChem CID160847496
Molecular FormulaC32H51F6N3O8
Molecular Weight719.76 g/mol
Exact Mass719.36
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O.O=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C18H27F3N2O5.C14H24F3NO3/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25;15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20/h1-13H2,(H,22,27);1-11H2,(H,18,21)(H,19,20)
InChIKeySIVHUKWOVBTJFR-UHFFFAOYSA-N
XLogP6.82
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid (CID 160847496) is (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid is O=C(CCCCCCCCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O.O=C(O)CCCCCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
The InChIKey is SIVHUKWOVBTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O5.C14H24F3NO3/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25;15-14(16,17)13(21)18-11-9-7-5-3-1-2-4-6-8-10-12(19)20/h1-13H2,(H,22,27);1-11H2,(H,18,21)(H,19,20).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid?
(2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid has a molecular weight of 719.76 g/mol, XLogP of 6.82, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate;12-[(2,2,2-trifluoroacetyl)amino]dodecanoic acid is sourced from PubChem (CID 160847496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).