N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid

C23H28F3N3O4 — CID 44535803

IUPACN-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-24(26)21-8-4-7-20(15-21)17-22-16-19-10-13-23(14-11-19)12-9-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,15,19,22H,9-14,16-17H2;(H,6,7)
InChIKeyFYTRPJKELYPGNU-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.27
Rot. Bonds8

About N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid

N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535803) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44535803
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O2.C2HF3O2/c25-24(26)21-8-4-7-20(15-21)17-22-16-19-10-13-23(14-11-19)12-9-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,15,19,22H,9-14,16-17H2;(H,6,7)
InChIKeyFYTRPJKELYPGNU-UHFFFAOYSA-N
XLogP4.27
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 44535803) is N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FYTRPJKELYPGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C2HF3O2/c25-24(26)21-8-4-7-20(15-21)17-22-16-19-10-13-23(14-11-19)12-9-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h1-8,15,19,22H,9-14,16-17H2;(H,6,7).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 467.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).