N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C25H25F3N4O5 — CID 44535907

IUPACN-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2ccccc2c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3.C2HF3O2/c28-23(25-21-9-8-18-5-1-2-6-19(18)15-21)26-12-10-20(11-13-26)24-16-17-4-3-7-22(14-17)27(29)30;3-2(4,5)1(6)7/h1-9,14-15,20,24H,10-13,16H2,(H,25,28);(H,6,7)
InChIKeyAUOUNUIOVXFKJO-UHFFFAOYSA-N
MW518.49 g/mol
LogP5.17
Rot. Bonds5

About N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535907) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535907
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC NameN-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2ccccc2c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O3.C2HF3O2/c28-23(25-21-9-8-18-5-1-2-6-19(18)15-21)26-12-10-20(11-13-26)24-16-17-4-3-7-22(14-17)27(29)30;3-2(4,5)1(6)7/h1-9,14-15,20,24H,10-13,16H2,(H,25,28);(H,6,7)
InChIKeyAUOUNUIOVXFKJO-UHFFFAOYSA-N
XLogP5.17
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
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-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44535907) is N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2ccccc2c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AUOUNUIOVXFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C2HF3O2/c28-23(25-21-9-8-18-5-1-2-6-19(18)15-21)26-12-10-20(11-13-26)24-16-17-4-3-7-22(14-17)27(29)30;3-2(4,5)1(6)7/h1-9,14-15,20,24H,10-13,16H2,(H,25,28);(H,6,7).
What are the key properties of N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 518.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).