N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid

C22H22F3NO5S — CID 18926329

About N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid

N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid (PubChem CID 18926329) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid
• PubChem CID: 18926329
• Molecular Formula: C22H22F3NO5S
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.12
• IUPAC Name: N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid
• SMILES: CNCCC(Oc1cc(C(F)(F)F)cc2ccccc12)c1sccc1C.O=C(O)C(=O)O
• InChI: InChI=1S/C20H20F3NOS.C2H2O4/c1-13-8-10-26-19(13)17(7-9-24-2)25-18-12-15(20(21,22)23)11-14-5-3-4-6-16(14)18;3-1(4)2(5)6/h3-6,8,10-12,17,24H,7,9H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: WVFZGJNNWXESPI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid?

The IUPAC name of N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid (CID 18926329) is N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid.

What is the SMILES notation for N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid?

The canonical SMILES for N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid is CNCCC(Oc1cc(C(F)(F)F)cc2ccccc12)c1sccc1C.O=C(O)C(=O)O.

What is the InChIKey of N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid?

The InChIKey is WVFZGJNNWXESPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS.C2H2O4/c1-13-8-10-26-19(13)17(7-9-24-2)25-18-12-15(20(21,22)23)11-14-5-3-4-6-16(14)18;3-1(4)2(5)6/h3-6,8,10-12,17,24H,7,9H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid?

N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid has a molecular weight of 469.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-(3-methylthiophen-2-yl)-3-[3-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine;oxalic acid is sourced from PubChem (CID 18926329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).