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

C28H30F3N3O4 — CID 44535799

IUPACN-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C26H29N3O2.C2HF3O2/c30-29(31)26-8-4-5-23(17-26)19-27-18-21-13-15-28(16-14-21)20-22-9-11-25(12-10-22)24-6-2-1-3-7-24;3-2(4,5)1(6)7/h1-12,17,21,27H,13-16,18-20H2;(H,6,7)
InChIKeyDSYXTSMUBQJNGY-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.90
Rot. Bonds8

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

N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535799) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44535799
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C26H29N3O2.C2HF3O2/c30-29(31)26-8-4-5-23(17-26)19-27-18-21-13-15-28(16-14-21)20-22-9-11-25(12-10-22)24-6-2-1-3-7-24;3-2(4,5)1(6)7/h1-12,17,21,27H,13-16,18-20H2;(H,6,7)
InChIKeyDSYXTSMUBQJNGY-UHFFFAOYSA-N
XLogP5.90
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.90
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-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 44535799) is N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is DSYXTSMUBQJNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.C2HF3O2/c30-29(31)26-8-4-5-23(17-26)19-27-18-21-13-15-28(16-14-21)20-22-9-11-25(12-10-22)24-6-2-1-3-7-24;3-2(4,5)1(6)7/h1-12,17,21,27H,13-16,18-20H2;(H,6,7).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
N-[(3-nitrophenyl)methyl]-1-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 529.56 g/mol, XLogP of 5.90, 8 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-phenylphenyl)methyl]piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).