N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C27H44F3N3O3 — CID 53318206

IUPACN-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H43N3O.C2HF3O2/c1-2-25(29)28(19-12-7-5-3-4-6-11-18-26)24-16-21-27(22-17-24)20-15-23-13-9-8-10-14-23;3-2(4,5)1(6)7/h8-10,13-14,24H,2-7,11-12,15-22,26H2,1H3;(H,6,7)
InChIKeyLABIDWSBRBUXTF-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.25
Rot. Bonds14

About N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53318206) has the molecular formula C27H44F3N3O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53318206
Molecular FormulaC27H44F3N3O3
Molecular Weight515.66 g/mol
Exact Mass515.33
IUPAC NameN-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(CCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H43N3O.C2HF3O2/c1-2-25(29)28(19-12-7-5-3-4-6-11-18-26)24-16-21-27(22-17-24)20-15-23-13-9-8-10-14-23;3-2(4,5)1(6)7/h8-10,13-14,24H,2-7,11-12,15-22,26H2,1H3;(H,6,7)
InChIKeyLABIDWSBRBUXTF-UHFFFAOYSA-N
XLogP5.25
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
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-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53318206) is N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(CCCCCCCCCN)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LABIDWSBRBUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O.C2HF3O2/c1-2-25(29)28(19-12-7-5-3-4-6-11-18-26)24-16-21-27(22-17-24)20-15-23-13-9-8-10-14-23;3-2(4,5)1(6)7/h8-10,13-14,24H,2-7,11-12,15-22,26H2,1H3;(H,6,7).
What are the key properties of N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.66 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53318206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).