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

C26H28F3N3O4 — CID 44535797

IUPAC1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C24H27N3O2.C2HF3O2/c28-27(29)24-7-3-4-20(15-24)17-25-16-19-10-12-26(13-11-19)18-21-8-9-22-5-1-2-6-23(22)14-21;3-2(4,5)1(6)7/h1-9,14-15,19,25H,10-13,16-18H2;(H,6,7)
InChIKeyNNYCQVAXQKYCQH-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.38
Rot. Bonds7

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

1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535797) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44535797
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C24H27N3O2.C2HF3O2/c28-27(29)24-7-3-4-20(15-24)17-25-16-19-10-12-26(13-11-19)18-21-8-9-22-5-1-2-6-23(22)14-21;3-2(4,5)1(6)7/h1-9,14-15,19,25H,10-13,16-18H2;(H,6,7)
InChIKeyNNYCQVAXQKYCQH-UHFFFAOYSA-N
XLogP5.38
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.38
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 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44535797) is 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc4ccccc4c3)CC2)c1.
What is the InChIKey of 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NNYCQVAXQKYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C2HF3O2/c28-27(29)24-7-3-4-20(15-24)17-25-16-19-10-12-26(13-11-19)18-21-8-9-22-5-1-2-6-23(22)14-21;3-2(4,5)1(6)7/h1-9,14-15,19,25H,10-13,16-18H2;(H,6,7).
What are the key properties of 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).