methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride

C28H27ClFNO3 — CID 122422062

About methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride

methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride (PubChem CID 122422062) has the molecular formula C28H27ClFNO3 and a molecular weight of 479.98 g/mol. Its IUPAC name is methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
• PubChem CID: 122422062
• Molecular Formula: C28H27ClFNO3
• Molecular Weight: 479.98 g/mol
• Exact Mass: 479.17
• IUPAC Name: methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
• SMILES: COC(=O)c1cc(-c2cc(CN[C@H](C)c3cccc(OC)c3)cc3ccccc23)ccc1F.Cl
• InChI: InChI=1S/C28H26FNO3.ClH/c1-18(20-8-6-9-23(15-20)32-2)30-17-19-13-21-7-4-5-10-24(21)25(14-19)22-11-12-27(29)26(16-22)28(31)33-3;/h4-16,18,30H,17H2,1-3H3;1H/t18-;/m1./s1
• InChIKey: YIBWHRYAKINISW-GMUIIQOCSA-N
• XLogP: 6.71
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.98
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride?

The IUPAC name of methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride (CID 122422062) is methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride.

What is the SMILES notation for methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride?

The canonical SMILES for methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride is COC(=O)c1cc(-c2cc(CN[C@H](C)c3cccc(OC)c3)cc3ccccc23)ccc1F.Cl.

What is the InChIKey of methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride?

The InChIKey is YIBWHRYAKINISW-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H26FNO3.ClH/c1-18(20-8-6-9-23(15-20)32-2)30-17-19-13-21-7-4-5-10-24(21)25(14-19)22-11-12-27(29)26(16-22)28(31)33-3;/h4-16,18,30H,17H2,1-3H3;1H/t18-;/m1./s1.

What are the key properties of methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride?

methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride has a molecular weight of 479.98 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 122422062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).