2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C25H28FN3O2 — CID 69296933

IUPAC2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2cc3ccccc3cc2N)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O2/c1-17-14-29(18(2)13-28(17)15-19-7-9-22(26)10-8-19)25(30)16-31-24-12-21-6-4-3-5-20(21)11-23(24)27/h3-12,17-18H,13-16,27H2,1-2H3/t17-,18+/m1/s1
InChIKeyLRWGLQNCHICUAC-MSOLQXFVSA-N
MW421.52 g/mol
LogP4.06
Rot. Bonds5

About 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69296933) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69296933
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2cc3ccccc3cc2N)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O2/c1-17-14-29(18(2)13-28(17)15-19-7-9-22(26)10-8-19)25(30)16-31-24-12-21-6-4-3-5-20(21)11-23(24)27/h3-12,17-18H,13-16,27H2,1-2H3/t17-,18+/m1/s1
InChIKeyLRWGLQNCHICUAC-MSOLQXFVSA-N
XLogP4.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69296933) is 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2cc3ccccc3cc2N)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is LRWGLQNCHICUAC-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17-14-29(18(2)13-28(17)15-19-7-9-22(26)10-8-19)25(30)16-31-24-12-21-6-4-3-5-20(21)11-23(24)27/h3-12,17-18H,13-16,27H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminonaphthalen-2-yl)oxy-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69296933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).