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

C22H26F3N3O5 — CID 44535785

IUPAC1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(NCc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3.C2HF3O2/c1-26-20-7-5-16(6-8-20)15-22-11-9-18(10-12-22)21-14-17-3-2-4-19(13-17)23(24)25;3-2(4,5)1(6)7/h2-8,13,18,21H,9-12,14-15H2,1H3;(H,6,7)
InChIKeyLRLVXAWCLKVRFH-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.99
Rot. Bonds7

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

1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535785) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44535785
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(NCc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3.C2HF3O2/c1-26-20-7-5-16(6-8-20)15-22-11-9-18(10-12-22)21-14-17-3-2-4-19(13-17)23(24)25;3-2(4,5)1(6)7/h2-8,13,18,21H,9-12,14-15H2,1H3;(H,6,7)
InChIKeyLRLVXAWCLKVRFH-UHFFFAOYSA-N
XLogP3.99
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-methoxyphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44535785) is 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(NCc3cccc([N+](=O)[O-])c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LRLVXAWCLKVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C2HF3O2/c1-26-20-7-5-16(6-8-20)15-22-11-9-18(10-12-22)21-14-17-3-2-4-19(13-17)23(24)25;3-2(4,5)1(6)7/h2-8,13,18,21H,9-12,14-15H2,1H3;(H,6,7).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).