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

C23H25F6N3O4 — CID 44535801

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

N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535801) has the molecular formula C23H25F6N3O4 and a molecular weight of 521.46 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44535801
• Molecular Formula: C23H25F6N3O4
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
• InChI: InChI=1S/C21H24F3N3O2.C2HF3O2/c22-21(23,24)19-6-4-17(5-7-19)15-26-10-8-16(9-11-26)13-25-14-18-2-1-3-20(12-18)27(28)29;3-2(4,5)1(6)7/h1-7,12,16,25H,8-11,13-15H2;(H,6,7)
• InChIKey: SCRORZSXRYWETN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 95.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 44535801) is N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.

What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is SCRORZSXRYWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2.C2HF3O2/c22-21(23,24)19-6-4-17(5-7-19)15-26-10-8-16(9-11-26)13-25-14-18-2-1-3-20(12-18)27(28)29;3-2(4,5)1(6)7/h1-7,12,16,25H,8-11,13-15H2;(H,6,7).

What are the key properties of N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?

N-[(3-nitrophenyl)methyl]-1-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 521.46 g/mol, XLogP of 5.25, 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-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).