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

C27H28F3N3O4 — CID 44535789

IUPACN-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C25H27N3O2.C2HF3O2/c29-28(30)25-8-4-5-21(17-25)18-26-24-13-15-27(16-14-24)19-20-9-11-23(12-10-20)22-6-2-1-3-7-22;3-2(4,5)1(6)7/h1-12,17,24,26H,13-16,18-19H2;(H,6,7)
InChIKeyOXDOZCMOWXYXPQ-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.65
Rot. Bonds7

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

N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535789) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44535789
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C25H27N3O2.C2HF3O2/c29-28(30)25-8-4-5-21(17-25)18-26-24-13-15-27(16-14-24)19-20-9-11-23(12-10-20)22-6-2-1-3-7-22;3-2(4,5)1(6)7/h1-12,17,24,26H,13-16,18-19H2;(H,6,7)
InChIKeyOXDOZCMOWXYXPQ-UHFFFAOYSA-N
XLogP5.65
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.65
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-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44535789) is N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OXDOZCMOWXYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C2HF3O2/c29-28(30)25-8-4-5-21(17-25)18-26-24-13-15-27(16-14-24)19-20-9-11-23(12-10-20)22-6-2-1-3-7-22;3-2(4,5)1(6)7/h1-12,17,24,26H,13-16,18-19H2;(H,6,7).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(3-nitrophenyl)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 515.53 g/mol, XLogP of 5.65, 7 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-[(4-phenylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).