1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C25H26F3N3O4 — CID 44535787

IUPAC1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c27-26(28)23-7-3-4-18(15-23)16-24-22-10-12-25(13-11-22)17-19-8-9-20-5-1-2-6-21(20)14-19;3-2(4,5)1(6)7/h1-9,14-15,22,24H,10-13,16-17H2;(H,6,7)
InChIKeyVBSXQCRABWVFCC-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.14
Rot. Bonds6

About 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535787) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44535787
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c27-26(28)23-7-3-4-18(15-23)16-24-22-10-12-25(13-11-22)17-19-8-9-20-5-1-2-6-21(20)14-19;3-2(4,5)1(6)7/h1-9,14-15,22,24H,10-13,16-17H2;(H,6,7)
InChIKeyVBSXQCRABWVFCC-UHFFFAOYSA-N
XLogP5.14
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.14
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'}

Analyze 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535789
N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535791
1-hexyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535793
1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535797
N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535799
N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535801
N-[(3-nitrophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44535803
N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44535907
(R)-2,2,2-trifluoro-N-(7-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 58597303
N-[(4-fluorophenyl)-(3-nitrophenyl)methyl]-N-[(R)-1-(napthalen-1-yl)ethyl]amine
CID 70188140
2,2,2-trifluoro-N-[7-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 76826761
(R)-2,2,2-trifluoro-N-(5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 86605138

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44535787) is 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc4ccccc4c3)CC2)c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VBSXQCRABWVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C2HF3O2/c27-26(28)23-7-3-4-18(15-23)16-24-22-10-12-25(13-11-22)17-19-8-9-20-5-1-2-6-21(20)14-19;3-2(4,5)1(6)7/h1-9,14-15,22,24H,10-13,16-17H2;(H,6,7).
What are the key properties of 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 489.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).