N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

C21H40F3N3O3 — CID 175870134

IUPACN-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCN1CCNCC1C(=O)NCCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H39N3O.C2HF3O2/c1-3-5-7-9-10-12-15-22-16-14-20-17-18(22)19(23)21-13-11-8-6-4-2;3-2(4,5)1(6)7/h18,20H,3-17H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyGDTWRODQSOYDKU-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.95
Rot. Bonds13

About N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175870134) has the molecular formula C21H40F3N3O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175870134
Molecular FormulaC21H40F3N3O3
Molecular Weight439.56 g/mol
Exact Mass439.30
IUPAC NameN-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCN1CCNCC1C(=O)NCCCCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H39N3O.C2HF3O2/c1-3-5-7-9-10-12-15-22-16-14-20-17-18(22)19(23)21-13-11-8-6-4-2;3-2(4,5)1(6)7/h18,20H,3-17H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyGDTWRODQSOYDKU-UHFFFAOYSA-N
XLogP3.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 175870134) is N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCCCCCN1CCNCC1C(=O)NCCCCCC.O=C(O)C(F)(F)F.
What is the InChIKey of N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GDTWRODQSOYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O.C2HF3O2/c1-3-5-7-9-10-12-15-22-16-14-20-17-18(22)19(23)21-13-11-8-6-4-2;3-2(4,5)1(6)7/h18,20H,3-17H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 439.56 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-octylpiperazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175870134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).