N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide

C25H42F3N3O2 — CID 123518903

IUPACN-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1
InChIInChI=1S/C25H42F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(32)22-19-21(20-30-22)31-24(33)25(26,27)28/h6-7,9-10,21-22,30H,2-5,8,11-20H2,1H3,(H,29,32)(H,31,33)
InChIKeyBRWBCYSFMUPQNO-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.33
Rot. Bonds17

About N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide

N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 123518903) has the molecular formula C25H42F3N3O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID123518903
Molecular FormulaC25H42F3N3O2
Molecular Weight473.62 g/mol
Exact Mass473.32
IUPAC NameN-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1
InChIInChI=1S/C25H42F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(32)22-19-21(20-30-22)31-24(33)25(26,27)28/h6-7,9-10,21-22,30H,2-5,8,11-20H2,1H3,(H,29,32)(H,31,33)
InChIKeyBRWBCYSFMUPQNO-UHFFFAOYSA-N
XLogP5.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide (CID 123518903) is N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide is CCCCCC=CCC=CCCCCCCCCNC(=O)C1CC(NC(=O)C(F)(F)F)CN1.
What is the InChIKey of N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is BRWBCYSFMUPQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(32)22-19-21(20-30-22)31-24(33)25(26,27)28/h6-7,9-10,21-22,30H,2-5,8,11-20H2,1H3,(H,29,32)(H,31,33).
What are the key properties of N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.33, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadeca-9,12-dienyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123518903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).