4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid

C22H26F3N3O5 — CID 44535807

IUPAC4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C20H25N3O3.C2HF3O2/c24-20-6-4-17(5-7-20)15-22-10-8-16(9-11-22)13-21-14-18-2-1-3-19(12-18)23(25)26;3-2(4,5)1(6)7/h1-7,12,16,21,24H,8-11,13-15H2;(H,6,7)
InChIKeyAMGPJRRNWKQKIS-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.94
Rot. Bonds7

About 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid

4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 44535807) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
PubChem CID44535807
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Name4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(O)cc3)CC2)c1
InChIInChI=1S/C20H25N3O3.C2HF3O2/c24-20-6-4-17(5-7-20)15-22-10-8-16(9-11-22)13-21-14-18-2-1-3-19(12-18)23(25)26;3-2(4,5)1(6)7/h1-7,12,16,21,24H,8-11,13-15H2;(H,6,7)
InChIKeyAMGPJRRNWKQKIS-UHFFFAOYSA-N
XLogP3.94
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid (CID 44535807) is 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(O)cc3)CC2)c1.
What is the InChIKey of 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is AMGPJRRNWKQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C2HF3O2/c24-20-6-4-17(5-7-20)15-22-10-8-16(9-11-22)13-21-14-18-2-1-3-19(12-18)23(25)26;3-2(4,5)1(6)7/h1-7,12,16,21,24H,8-11,13-15H2;(H,6,7).
What are the key properties of 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid?
4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(3-nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).