N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

C26H34F3N3O3 — CID 53323523

IUPACN-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(Cc1cccc(CN)c1)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O.C2HF3O2/c1-2-24(28)27(19-22-10-6-9-21(17-22)18-25)23-12-15-26(16-13-23)14-11-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-10,17,23H,2,11-16,18-19,25H2,1H3;(H,6,7)
InChIKeyQHOCORYXFVRVSM-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.22
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 53323523) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID53323523
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)N(Cc1cccc(CN)c1)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33N3O.C2HF3O2/c1-2-24(28)27(19-22-10-6-9-21(17-22)18-25)23-12-15-26(16-13-23)14-11-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-10,17,23H,2,11-16,18-19,25H2,1H3;(H,6,7)
InChIKeyQHOCORYXFVRVSM-UHFFFAOYSA-N
XLogP4.22
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 53323523) is N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)N(Cc1cccc(CN)c1)C1CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHOCORYXFVRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.C2HF3O2/c1-2-24(28)27(19-22-10-6-9-21(17-22)18-25)23-12-15-26(16-13-23)14-11-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-10,17,23H,2,11-16,18-19,25H2,1H3;(H,6,7).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53323523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).